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  • 1.
    Abrikosov, Igor A.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Steneteg, Peter
    Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, Faculty of Science & Engineering.
    Hultberg, Lasse
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Hellman, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Yu Mosyagin, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Department of Theoretical Physics and Quantum Technologies, National Research, Technological University MISiS, Moscow, Russia.
    Lugovskoy, Andrey V.
    Department of Theoretical Physics and Quantum Technologies, National Research, Technological University MISiS, Russia.
    Barannikova, Svetlana A.
    Institute of Strength Physics and Materials Science, Siberian Branch of Russian Academy of Science, Tomsk, Russia; Department of Physics and Engineering, Tomsk State University, Tomsk, Russia.
    Finite Temperature, Magnetic, and Many-Body Effects in Ab Initio Simulations of Alloy Thermodynamics2013In: TMS2013 Supplemental Proceedings, John Wiley & Sons, 2013, p. 617-626Chapter in book (Refereed)
    Abstract [en]

    Ab initio electronic structure theory is known as a useful tool for prediction of materials properties. However, majority of simulations still deal with calculations in the framework of density functional theory with local or semi-local functionals carried out at zero temperature. We present new methodological solution.s, which go beyond this approach and explicitly take finite temperature, magnetic, and many-body effects into account. Considering Ti-based alloys, we discuss !imitations of the quasiharmonic approximation for the treatment of lattice vibrations, and present an accurate and easily extendable method to calculate free ,energies of strongly anharmonic solids. We underline the necessity to going beyond the state-of-the-art techniques for the determination of effective cluster interactions in systems exhibiting mctal-to-insulator transition, and describe a unified cluster expansion approach developed for this class of materials. Finally, we outline a first-principles method, disordered local moments molecular dynamics, for calculations of thermodynamic properties of magnetic alloys, like Cr1-x,.AlxN, in their high-temperature paramagnetic state. Our results unambiguously demonstrate importance of finite temperature effects in theoretical calculations ofthermodynamic properties ofmaterials.

  • 2.
    Ahvenniemi, Esko
    et al.
    Aalto University, Finland.
    Akbashev, Andrew R.
    Stanford University, CA 94305 USA.
    Ali, Saima
    Aalto University, Finland.
    Bechelany, Mikhael
    University of Montpellier, France.
    Berdova, Maria
    University of Twente, Netherlands.
    Boyadjiev, Stefan
    Bulgarian Academic Science, Bulgaria.
    Cameron, David C.
    Masaryk University, Czech Republic.
    Chen, Rong
    Huazhong University of Science and Technology, Peoples R China.
    Chubarov, Mikhail
    University of Grenoble Alpes, France.
    Cremers, Veronique
    University of Ghent, Belgium.
    Devi, Anjana
    Ruhr University of Bochum, Germany.
    Drozd, Viktor
    St Petersburg State University, Russia.
    Elnikova, Liliya
    Institute Theoret and Expt Phys, Russia.
    Gottardi, Gloria
    Fdn Bruno Kessler, Italy.
    Grigoras, Kestutis
    VTT Technical Research Centre Finland, Finland.
    Hausmann, Dennis M.
    Lam Research Corp, OR 97062 USA.
    Seong Hwang, Cheol
    Seoul National University, South Korea; Seoul National University, South Korea.
    Jen, Shih-Hui
    Globalfoundries, NY 12203 USA.
    Kallio, Tanja
    Aalto University, Finland.
    Kanervo, Jaana
    Aalto University, Finland; Abo Akad University, Finland.
    Khmelnitskiy, Ivan
    St Petersburg Electrotech University of LETI, Russia.
    Han Kim, Do
    MIT, MA 02139 USA.
    Klibanov, Lev
    Techinsights, Canada.
    Koshtyal, Yury
    Ioffe Institute, Russia.
    Krause, A. Outi I.
    Aalto University, Finland.
    Kuhs, Jakob
    University of Ghent, Belgium.
    Kaerkkaenen, Irina
    Sentech Instruments GmbH, Germany.
    Kaariainen, Marja-Leena
    NovaldMedical Ltd Oy, Finland.
    Kaariainen, Tommi
    NovaldMedical Ltd Oy, Finland; University of Helsinki, Finland.
    Lamagna, Luca
    STMicroelectronics, Italy.
    Lapicki, Adam A.
    Seagate Technology Ireland, North Ireland.
    Leskela, Markku
    University of Helsinki, Finland.
    Lipsanen, Harri
    Aalto University, Finland.
    Lyytinen, Jussi
    Aalto University, Finland.
    Malkov, Anatoly
    Technical University, Russia.
    Malygin, Anatoly
    Technical University, Russia.
    Mennad, Abdelkader
    CDER, Algeria.
    Militzer, Christian
    Technical University of Chemnitz, Germany.
    Molarius, Jyrki
    Summa Semicond Oy, Finland.
    Norek, Malgorzata
    Mil University of Technology, Poland.
    Ozgit-Akgun, Cagla
    ASELSAN Inc, Turkey.
    Panov, Mikhail
    St Petersburg Electrotech University of LETI, Russia.
    Pedersen, Henrik
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Piallat, Fabien
    KOBUS, France.
    Popov, Georgi
    University of Helsinki, Finland.
    Puurunen, Riikka L.
    VTT Technical Research Centre Finland, Finland.
    Rampelberg, Geert
    University of Ghent, Belgium.
    Ras, Robin H. A.
    Aalto University, Espoo, Finland.
    Rauwel, Erwan
    Tallinn University of Technology, Estonia.
    Roozeboom, Fred
    Eindhoven University of Technology, Netherlands; TNO, Netherlands.
    Sajavaara, Timo
    University of Jyvaskyla, Finland.
    Salami, Hossein
    University of Maryland, MD 20742 USA.
    Savin, Hele
    Aalto University, Finland.
    Schneider, Nathanaelle
    IRDEP CNRS, France; IPVF, France.
    Seidel, Thomas E.
    Seitek50, FL 32135 USA.
    Sundqvist, Jonas
    Fraunhofer Institute Ceram Technology and Syst IKTS, Germany.
    Suyatin, Dmitry B.
    Lund University, Sweden; Lund University, Sweden.
    Torndahl, Tobias
    Uppsala University, Sweden.
    van Ommen, J. Ruud
    Delft University of Technology, Netherlands.
    Wiemer, Claudia
    CNR, Italy.
    Ylivaara, Oili M. E.
    VTT Technical Research Centre Finland, Finland.
    Yurkevich, Oksana
    Immanuel Kant Balt Federal University, Russia.
    Recommended reading list of early publications on atomic layer deposition-Outcome of the "Virtual Project on the History of ALD"2017In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 35, no 1, article id 010801Article, review/survey (Refereed)
    Abstract [en]

    Atomic layer deposition (ALD), a gas-phase thin film deposition technique based on repeated, self-terminating gas-solid reactions, has become the method of choice in semiconductor manufacturing and many other technological areas for depositing thin conformal inorganic material layers for various applications. ALD has been discovered and developed independently, at least twice, under different names: atomic layer epitaxy (ALE) and molecular layering. ALE, dating back to 1974 in Finland, has been commonly known as the origin of ALD, while work done since the 1960s in the Soviet Union under the name "molecular layering" (and sometimes other names) has remained much less known. The virtual project on the history of ALD (VPHA) is a volunteer-based effort with open participation, set up to make the early days of ALD more transparent. In VPHA, started in July 2013, the target is to list, read and comment on all early ALD academic and patent literature up to 1986. VPHA has resulted in two essays and several presentations at international conferences. This paper, based on a poster presentation at the 16th International Conference on Atomic Layer Deposition in Dublin, Ireland, 2016, presents a recommended reading list of early ALD publications, created collectively by the VPHA participants through voting. The list contains 22 publications from Finland, Japan, Soviet Union, United Kingdom, and United States. Up to now, a balanced overview regarding the early history of ALD has been missing; the current list is an attempt to remedy this deficiency. (C) 2016 Author(s).

  • 3.
    Ail, Ujwala
    et al.
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Jafari, Mohammad Javad
    Linköping University, Department of Physics, Chemistry and Biology, Molecular Physics. Linköping University, Faculty of Science & Engineering.
    Wang, Hui
    Linköping University, Department of Science and Technology. Linköping University, Faculty of Science & Engineering.
    Ederth, Thomas
    Linköping University, Department of Physics, Chemistry and Biology, Molecular Physics. Linköping University, Faculty of Science & Engineering.
    Berggren, Magnus
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Crispin, Xavier
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Thermoelectric Properties of Polymeric Mixed Conductors2016In: Advanced Functional Materials, ISSN 1616-301X, E-ISSN 1616-3028, Vol. 26, no 34, p. 6288-6296Article in journal (Refereed)
    Abstract [en]

    The thermoelectric (TE) phenomena are intensively explored by the scientific community due to the rather inefficient way energy resources are used with a large fraction of energy wasted in the form of heat. Among various materials, mixed ion-electron conductors (MIEC) are recently being explored as potential thermoelectrics, primarily due to their low thermal conductivity. The combination of electronic and ionic charge carriers in those inorganic or organic materials leads to complex evolution of the thermovoltage (Voc) with time, temperature, and/or humidity. One of the most promising organic thermoelectric materials, poly(3,4-ethyelenedioxythiophene)-polystyrene sulfonate (PEDOT-PSS), is an MIEC. A previous study reveals that at high humidity, PEDOT-PSS undergoes an ionic Seebeck effect due to mobile protons. Yet, this phenomenon is not well understood. In this work, the time dependence of the Voc is studied and its behavior from the contribution of both charge carriers (holes and protons) is explained. The presence of a complex reorganization of the charge carriers promoting an internal electrochemical reaction within the polymer film is identified. Interestingly, it is demonstrated that the time dependence behavior of Voc is a way to distinguish between three classes of polymeric materials: electronic conductor, ionic conductor, and mixed ionic–electronic conductor

  • 4. Alfredsson, Maria
    et al.
    Ojamae, Lars
    Hermansson, Kersti
    Uppsala universitet, Strukturkemi.
    A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal1996In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 60, no 3, p. 767-777Article in journal (Refereed)
    Abstract [en]

    A number of hydrogen-bond related quantities-geometries, interaction energies, dipole moments, dipole moment derivatives, and harmonic vibrational frequencies-were calculated at the Hartree-Fock, MP2, and different DFT levels for the HCN dimer and the pe

  • 5.
    Ali Kamyabi, Mohammad
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering. Zanjan University, Iran.
    Hajari, Nasim
    Zanjan University, Iran.
    Turner, Anthony
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering.
    Tiwari, Ashutosh
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering.
    Correction: A high-performance glucose biosensor using covalently immobilised glucose oxidase on a poly(2,6-diaminopyridine)/carbon nanotube electrode (vol 116, pg 801, 2013)2016In: Talanta: The International Journal of Pure and Applied Analytical Chemistry, ISSN 0039-9140, E-ISSN 1873-3573, Vol. 153, p. 414-415Article in journal (Refereed)
    Abstract [en]

    A highly-sensitive glucose biosensor amenable to ultraminiaturisation was fabricated by immobilization of glucose oxidase (wGOX), onto a poly(2,6-diaminopyridine)/multi-walled carbon nanotube/glassy carbon electrode (poly(2,6-DP)/MWCNT/GCE). Cyclic voltammetry was used for both the electrochemical synthesis of poly-(2,6-DP) on the surface of a MWCNT-modified GC electrode, and characterization of the polymers deposited on the GC electrode. The synergistic effect of the high active surface area of both the conducting-polymer, i.e., poly-(2,6-DP) and MWCNT gave rise to a remarkable improvement in the electrocatalytic properties of the biosensor. The transfer coefficient (alpha), heterogeneous electron transfer rate constant and Michaelis-Menten constant were calculated to be 0.6, 4 s-1 and 0.22 mM at pH 7.4, respectively. The GOx/poly(2,6-DP)/MWCNT/GC bioelectrode exhibited two linear responses to glucose in the concentration ranging from 0.42 mu M to 8.0 mM with a correlation coefficient of 0.95, sensitivity of 52.0 mu AmM-1 cm-2, repeatability of 1.6% and long-term stability, which could make it a promising bioelectrode for precise detection of glucose in the biological samples. (C) 2016 Elsevier B.V. All rights reserved.

  • 6.
    Ali, Sharafat
    et al.
    Linnaeus Univ, Sweden.
    Paul, Biplab
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Magnusson, Roger
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Ekström, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Pallier, Camille
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. RISE IVF, S-58188 Linkoping, Sweden.
    Jonson, Bo
    Linnaeus Univ, Sweden.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Birch, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Optical and mechanical properties of amorphous Mg-Si-O-N thin films deposited by reactive magnetron sputtering2019In: Surface & Coatings Technology, ISSN 0257-8972, E-ISSN 1879-3347, Vol. 372, p. 9-15Article in journal (Refereed)
    Abstract [en]

    In this work, amorphous thin films in Mg-Si-O-N system typically containing amp;gt; 15 at.% Mg and 35 at.% N were prepared in order to investigate especially the dependence of optical and mechanical properties on Mg composition. Reactive RF magnetron co-sputtering from magnesium and silicon targets were used for the deposition of Mg-Si-O-N thin films. Films were deposited on float glass, silica wafers and sapphire substrates in an Ar, N-2 and O-2 gas mixture. X-ray photoelectron spectroscopy, atomic force microscopy, scanning electron microscopy, spectroscopic ellipsometry, and nanoindentation were employed to characterize the composition, surface morphology, and properties of the films. The films consist of N and Mg contents up to 40 at.% and 28 at.%, respectively and have good adhesion to substrates and are chemically inert. The thickness and roughness of the films increased with increasing content of Mg. Both hardness (16-21 GPa) and reduced elastic modulus (120-176 GPa) are strongly correlated with the amount of Mg content. The refractive index up to 2.01 and extinction coefficient up to 0.18 were found to increase with Mg content. The optical band gap (3.1-4.3) decreases with increasing the Mg content. Thin film deposited at substrate temperature of 100 degrees C shows a lower value of hardness (10 GPa), refractive index (1.75), and higher values of reduced elastic modulus (124 GPa) as compared to the thin film deposited at 310 degrees C and 510 degrees C respectively, under identical synthesis parameters.

  • 7.
    Ali, Sharafat
    et al.
    Linnaeus University, Sweden.
    Paul, Biplab
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Magnusson, Roger
    Linköping University, Department of Physics, Chemistry and Biology, Applied Optics . Linköping University, Faculty of Science & Engineering.
    Greczynski, Grzegorz
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Broitman, Esteban
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Jonson, Bo
    Linnaeus University, Sweden.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Birch, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Novel transparent Mg-Si-O-N thin films with high hardness and refractive index2016In: Vacuum, ISSN 0042-207X, E-ISSN 1879-2715, Vol. 131Article in journal (Refereed)
    Abstract [en]

    There is an increasing demand for glass materials with better mechanical and optical properties for display and electronic applications. This paper describes the deposition of novel thin films of Mg-circle divide-Si-O-N onto float glass substrates. Amorphous thin films in the Mg-Si-O-N system with high nitrogen and magnesium contents were deposited by reactive RF magnetron co-sputtering from Mg and Si targets in Ar/N-2/O-2 gas mixtures. The thin films studied span an unprecedented range of compositions up to 45 at% Mg and 80 at% N out of cations and anions respectively. Thin films in the Mg-Si-O-N system were found to be homogeneous and transparent in the visible region. Mechanical properties like hardness (H) and reduced elastic modulus (Er) show high values, up to 21 GPa and 166 GPa respectively. The refractive index (1.87-2.00) increases with increasing magnesium and nitrogen contents. (C) 2016 Elsevier Ltd. All rights reserved.

  • 8.
    Anasori, Babak
    et al.
    Drexel Univ, PA 19104 USA; Drexel Univ, PA 19104 USA.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Rivin, Oleg
    Nucl Res Ctr Negev, Israel.
    Dahlqvist, Martin
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Halim, Joseph
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Voigt, Cooper
    Drexel Univ, PA 19104 USA.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Barsoum, Michel W.
    Drexel Univ, PA 19104 USA.
    Caspi, Elad N.
    Drexel Univ, PA 19104 USA; Nucl Res Ctr Negev, Israel.
    A Tungsten-Based Nanolaminated Ternary Carbide: (W,Ti)(4)C4-x2019In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 58, no 2, p. 1100-1106Article in journal (Refereed)
    Abstract [en]

    Nanolamellar transition metal carbides are gaining increasing interests because of the recent developments of their twodimensional (2D) derivatives and promising performance for a variety of applications from energy storage, catalysis to transparent conductive coatings, and medicine. To develop more novel 2D materials, new nanolaminated structures are needed. Here we report on a tungsten based nanolaminated ternary phase, (W,Ti)(4)C4-x, synthesized by an Al catalyzed reaction of W, Ti, and C powders at 1600 degrees C for 4 h, under flowing argon. X-ray and neutron diffraction, along with Z-contrast scanning transmission electron microscopy, were used to determine the atomic structure, ordering, and occupancies. This phase has a layered hexagonal structure (P6(3)/mmc) with lattice parameters, a = 3.00880(7) angstrom, and c = 19.5633(6) angstrom and a nominal chemistry of (W,Ti)(4)C4-x (actual chemistry, W2.1(1)Ti1.6(1)C2.6(1)). The structure is comprised of layers of pure W that are also twin planes with two adjacent atomic layers of mixed W and Ti, on either side. The use of Al as a catalyst for synthesizing otherwise difficult to make phases, could in turn lead to the discovery of a large family of nonstoichiometric ternary transition metal carbides, synthesized at relatively low temperatures and shorter times.

  • 9.
    Andersson, Olof
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Sensor Science and Molecular Physics . Linköping University, The Institute of Technology.
    Ulrich, Christian
    Linköping University, Department of Physics, Chemistry and Biology, Applied Physics . Linköping University, The Institute of Technology.
    Björefors, Fredrik
    Linköping University, Department of Physics, Chemistry and Biology, Sensor Science and Molecular Physics . Linköping University, The Institute of Technology.
    Liedberg, Bo
    Linköping University, Department of Physics, Chemistry and Biology, Sensor Science and Molecular Physics . Linköping University, The Institute of Technology.
    Imaging SPR for detection of local electrochemical processes on patterned surfaces2008In: Sensors and actuators. B, Chemical, ISSN 0925-4005, E-ISSN 1873-3077, Vol. 134, no 2, p. 545-550Article in journal (Refereed)
    Abstract [en]

    Imaging surface plasmon resonance (iSPR) was used in conjunction with voltammetry to investigate the possibility of detecting local electrochemical processes in situ on chemically modified electrodes. More specifically, a pattern of self-assembled monolayers (SAMs) of thiocholesterol and 1-hexadecanethiol was microcontact printed on gold substrates, and the blocking characteristics on different parts of the pattern were investigated. The SPR images reflected the changes in the refractive index over the working electrode due to electrochemical processes, which in the present case showed the ability of the SAMs to impede faradaic reactions. The results show that differences in packing densities or porosity of SAMs in different regions of a patterned surface can be visualized as electrochemical images using iSPR. The strength of utilizing an optical detection method for electrochemical characterization lies in the ability to achieve lateral resolution in real-time. Electrochemical reactions can also be used to enhance the contrast in SPR images of thin layers of components with similar thicknesses and refractive indices.

  • 10.
    Ask, Per
    et al.
    Linköping University, Department of Biomedical Engineering, Physiological Measurements. Linköping University, The Institute of Technology.
    Edwall, G
    Johansson, K E
    Accuracy and choice of procedures in 24-hour oesophageal pH monitoring with monocrystalline antimony electrodes.1986In: Medical and Biological Engineering and Computing, ISSN 0140-0118, E-ISSN 1741-0444, Vol. 24, no 6, p. 602-608Article in journal (Refereed)
    Abstract [en]

    In 24 h pH monitoring, the evaluation is dependent on the absolute accuracy of the pH measurements. Several sources of error exist, such as the chemical composition of calibration buffers and reference electrode gel and the effect of temperature on both the pH and the reference electrodes. We investigated the magnitude of these errors for the monocrystalline antimony electrode. Similar analysis applies to other types of pH electrodes. The errors we found are important when choosing a calibration procedure. We recommend a calibration procedure in which the pH and reference electrodes are both put in a beaker with the calibration buffers prior to and after the 24 h measurements. The calibration buffers and the electrode gel should have a specially selected ion composition where, for example, the Cl-ion concentration is critical. Corrections for differences in temperature between the calibration and the in situ measurements must be added. The pH measurements can be checked by performing in situ calibration.

  • 11.
    Bakhit, Babak
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Engberg, David
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Högberg, Hans
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Petrov, Ivan
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Univ Illinois, IL 61801 USA.
    Greene, Joseph E
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Univ Illinois, IL 61801 USA.
    Greczynski, Grzegorz
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Strategy for simultaneously increasing both hardness and toughness in ZrB2-rich Zr1-xTaxBy thin films2019In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 37, no 3, article id 031506Article in journal (Refereed)
    Abstract [en]

    Refractory transition-metal diborides exhibit inherent hardness. However, this is not always sufficient to prevent failure in applications involving high mechanical and thermal stress, since hardness is typically accompanied by brittleness leading to crack formation and propagation. Toughness, the combination of hardness and ductility, is required to avoid brittle fracture. Here, the authors demonstrate a strategy for simultaneously enhancing both hardness and ductility of ZrB2-rich thin films grown in pure Ar on Al2O3(0001) and Si(001) substrates at 475 degrees C. ZrB2.4 layers are deposited by dc magnetron sputtering (DCMS) from a ZrB2 target, while Zr1-xTaxBy alloy films are grown, thus varying the B/metal ratio as a function of x, by adding pulsed high-power impulse magnetron sputtering (HiPIMS) from a Ta target to deposit Zr1-xTaxBy alloy films using hybrid Ta-HiPIMS/ZrB2-DCMS sputtering with a substrate bias synchronized to the metal-rich portion of each HiPIMS pulse. The average power P-Ta (and pulse frequency) applied to the HiPIMS Ta target is varied from 0 to 1800W (0 to 300 Hz) in increments of 600W (100 Hz). The resulting boron-to-metal ratio, y = B/(Zr+Ta), in as-deposited Zr1-xTaxBy films decreases from 2.4 to 1.5 as P-Ta is increased from 0 to 1800W, while x increases from 0 to 0.3. A combination of x-ray diffraction (XRD), glancing-angle XRD, transmission electron microscopy (TEM), analytical Z-contrast scanning TEM, electron energy-loss spectroscopy, energy-dispersive x-ray spectroscopy, x-ray photoelectron spectroscopy, and atom-probe tomography reveals that all films have the hexagonal AlB2 crystal structure with a columnar nanostructure, in which the column boundaries of layers with 0 amp;lt;= x amp;lt; 0.2 are B-rich, whereas those with x amp;gt;= 0.2 are Ta-rich. The nanostructural transition, combined with changes in average column widths, results in an similar to 20% increase in hardness, from 35 to 42 GPa, with a simultaneous increase of similar to 30% in nanoindentation toughness, from 4.0 to 5.2MPa root m. Published by the AVS.

  • 12.
    Banyai, Istvan
    et al.
    University of Debrecen UD, Hungary.
    Farkas, Ildiko
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Toth, Imre
    University of Debrecen UD, Hungary.
    Simple O-17 NMR method for studying electron self-exchange reaction between UO22+ and U4+ aqua ions in acidic solution2016In: Magnetic Resonance in Chemistry, ISSN 0749-1581, E-ISSN 1097-458X, Vol. 54, no 6, p. 444-450Article in journal (Refereed)
    Abstract [en]

    O-17 NMR spectroscopy is proven to be suitable and convenient method for studying the electron exchange by following the decrease of O-17-enrichment in (UOO2+)-O-17 ion in the presence of U4+ ion in aqueous solution. The reactions have been performed at room temperature using I=5MClO(4)(-) ionic medium in acidic solutions in order to determine the kinetics of electron exchange between the U4+ and UO22+ aqua ions. The rate equation is given as R = a[H+](-2) + R, where R is an acid independent parallel path. R depends on the concentration of the uranium species according to the following empirical rate equation: R = k(1)[UO2+](1/2)[U4+](1/2) + k(2)[UO2+](3/2)[U4+](1/2). The mechanism of the inverse H+ concentration-dependent path is interpreted as equilibrium formation of reactive UO2+ species from UO22+ and U4+ aqua ions and its electron exchange with UO22+. The determined rate constant of this reaction path is in agreement with the rate constant of UO22+-UO2+, one electron exchange step calculated by Marcus theory, match the range given experimentally of it in an early study. Our value lies in the same order of magnitude as the recently calculated ones by quantum chemical methods. The acid independent part is attributed to the formation of less hydrolyzed U(V) species, i.e. UO3+, which loses enrichment mainly by electron exchange with UO22+ ions. One can also conclude that O-17 NMR spectroscopy, or in general NMR spectroscopy with careful kinetic analysis, is a powerful tool for studying isotope exchange reactions without the use of sophisticated separation processes. Copyright (C) 2015 John Wiley amp; Sons, Ltd.

  • 13.
    Bentzel, Grady W.
    et al.
    Drexel University, PA 19104 USA.
    Naguib, Michael
    Drexel University, PA 19104 USA.
    Lane, Nina J.
    Drexel University, PA 19104 USA.
    Vogel, Sven C.
    Los Alamos National Lab, NM 87545 USA.
    Presser, Volker
    Drexel University, PA 19104 USA.
    Dubois, Sylvain
    University of Poitiers, France.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Barsoum, Michel W.
    Drexel University, PA 19104 USA.
    Caspi, Elad N.
    Drexel University, PA 19104 USA; Nucl Research Centre Negev, Israel.
    High-Temperature Neutron Diffraction, Raman Spectroscopy, and First-Principles Calculations of Ti3SnC2 and Ti2SnC2016In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916, Vol. 99, no 7, p. 2233-2242Article in journal (Refereed)
    Abstract [en]

    Herein, we report-for the first time-on the additive-free bulk synthesis of Ti3SnC2. A detailed experimental study of the structure of the latter together with a secondary phase, Ti2SnC, is presented through the use of X-ray diffraction (XRD), and high-resolution transmission microscopy (HRTEM). A previous sample of Ti3SnC2, made using Fe as an additive and Ti2SnC as a secondary phase, was studied by high-temperature neutron diffraction (HTND) and XRD. The room-temperature crystallographic parameters of the two MAX phases in the two samples are quite similar. Based on Rietveld analysis of the HTND data, the average linear thermal expansion coefficients of Ti3SnC2 in the a and c directions were found to be 8.5 (2).10(-6) K-1 and 8.9 (1) . 10(-6) K-1, respectively. The respective values for the Ti2SnC phase are 10.1 (3) . 10(-6) K-1 and 10.8 (6) . 10(-6) K-1. Unlike other MAX phases, the atomic displacement parameters of the Sn atoms in Ti3SnC2 are comparable to those of the Ti and C atoms. When the predictions of the atomic displacement parameters obtained from density functional theory are compared to the experimental results, good quantitative agreement is found for the Sn atoms. In the case of the Ti and C atoms, the agreement is more qualitative. We also used first principles to calculate the elastic properties of both Ti2SnC and Ti3SnC2 and their Raman active modes. The latter are compared to experiment and the agreement was found to be good.

  • 14.
    Buttera, Sydney C.
    et al.
    Carleton University, Canada.
    Ronnby, Karl
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Pedersen, Henrik
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Ojamäe, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Barry, Sean T.
    Carleton University, Canada.
    Thermal study of an indium trisguanidinate as a possible indium nitride precursor2018In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 36, no 1, article id 01A101Article in journal (Refereed)
    Abstract [en]

    Tris-N,N,-dimethyl-N,N -diisopropylguanidinatoindium(III) has been investigated both as a chemical vapor deposition precursor and an atomic layer deposition precursor. Although deposition was satisfactory in both cases, each report showed some anomalies in the thermal stability of this compound, warrenting further investigation, which is reported herein. The compound was found to decompose to produce diisopropylcarbodiimide both by computational modeling and solution phase nuclear magnetic resonance characterization. The decomposition was shown to have an onset at approximately 120 degrees C and had a constant rate of decomposition from 150 to 180 degrees C. The ultimate decomposition product was suspected to be bisdimethylamidoN, N,-dimethyl-N,N -diisopropylguanidinato-indium(III), which appeared to be an intractable, nonvolatile polymer. Published by the AVS.

  • 15.
    Bykov, Maxim
    et al.
    Univ Bayreuth, Germany.
    Bykova, Elena
    Deutsch Elektronen Synchrotron DESY, Germany.
    Koemets, Egor
    Univ Bayreuth, Germany.
    Fedotenko, Timofey
    Univ Bayreuth, Germany.
    Aprilis, Georgios
    Univ Bayreuth, Germany.
    Glazyrin, Konstantin
    Deutsch Elektronen Synchrotron DESY, Germany.
    Liermann, Hanns-Peter
    Deutsch Elektronen Synchrotron DESY, Germany.
    Ponomareva, Alena V.
    Natl Univ Sci and Technol MISIS, Russia.
    Tidholm, Johan
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Tasnadi, Ferenc
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Abrikosov, Igor A.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Dubrovinskaia, Natalia
    Univ Bayreuth, Germany.
    Dubrovinsky, Leonid
    Univ Bayreuth, Germany.
    High-Pressure Synthesis of a Nitrogen-Rich Inclusion Compound ReN8·xN2 with Conjugated Polymeric Nitrogen Chains2018In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 57, no 29, p. 9048-9053Article in journal (Refereed)
    Abstract [en]

    A nitrogen-rich compound, ReN(8)xN(2), was synthesized by a direct reaction between rhenium and nitrogen at high pressure and high temperature in a laser-heated diamond anvil cell. Single-crystal X-ray diffraction revealed that the crystal structure, which is based on the ReN8 framework, has rectangular-shaped channels that accommodate nitrogen molecules. Thus, despite a very high synthesis pressure, exceeding 100GPa, ReN(8)xN(2) is an inclusion compound. The amount of trapped nitrogen (x) depends on the synthesis conditions. The polydiazenediyl chains [-N=N-] that constitute the framework have not been previously observed in any compound. Abinitio calculations on ReN(8)xN(2) provide strong support for the experimental results and conclusions.

  • 16.
    Cabioch, Thierry
    et al.
    University of Poitiers, France.
    Alkazaz, Malaz
    University of Poitiers, France.
    Beaufort, Marie-France
    University of Poitiers, France.
    Nicolai, Julien
    University of Poitiers, France.
    Eyidi, Dominique
    University of Poitiers, France.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. University of Poitiers, France.
    Ti2AlN thin films synthesized by annealing of (Ti plus Al)/AlN multilayers2016In: Materials research bulletin, ISSN 0025-5408, E-ISSN 1873-4227, Vol. 80, p. 58-63Article in journal (Refereed)
    Abstract [en]

    Single-phase Ti2AlN thin films were obtained by annealing in vacuum of (Ti + Al)/AIN multilayers deposited at room temperature by magnetron sputtering onto single-crystalline (0001) 4H-SiC and (0001) Al2O3 substrates. In-situ X-ray diffraction experiments combined with ex-situ cross-sectional transmission electron microscopy observations reveal that interdiffusion processes occur in the multilayer at a temperature of similar to 400 degrees C leading to the formation of a (Ti, Al, N) solid solution, having the hexagonal structure of alpha-Ti, whereas the formation of Ti2AlN occurs at 550-600 degrees C. Highly oriented (0002) Ti2AlN thin films can be obtained after an annealing at 750 degrees C. (C) 2016 Elsevier Ltd. All rights reserved.

  • 17.
    Calamba, Katherine
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering. Univ Lorraine, France.
    Barrirero, Jenifer
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering. Saarland Univ, Germany.
    Joesaar, M. P. Johansson
    SECO Tools AB, Sweden.
    Bruyere, S.
    Univ Lorraine, France.
    Boyd, Robert
    Linköping University, Department of Physics, Chemistry and Biology, Plasma and Coating Physics. Linköping University, Faculty of Science & Engineering.
    Pierson, J. F.
    Univ Lorraine, France.
    Le Febvrier, Arnaud
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Muecklich, F.
    Saarland Univ, Germany.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Growth and high temperature decomposition of epitaxial metastable wurtzite (Ti1-x,Al-x)N(0001) thin films2019In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 688, article id 137414Article in journal (Refereed)
    Abstract [en]

    The structure, growth, and phase stability of (Ti1-x,Al-x)N films with high Al content were investigated. (Ti1-x,Al-x)N (x= 0.63 and 0.77) thin films were grown on MgO (111) substrates at 700 degrees C using a UHV DC magnetron sputtering system. The (Ti-0.37,Al-0.63)N film is a single crystal with a cubic NaCl (B1) structure while the (T-i0.23,Al-0.77)N film only shows epitaxial growth of the same cubic phase in the first few atomic layers. With increasing film thickness, epitaxial wurtzite (B4) forms. The thin cubic layer and the wurtzite film has an orientation relationship of c-(Ti-0.23,Al-0.77)N(111)[110]parallel to w-(Ti-0.23,Al-0.77)N(0001)[11 (2) over bar0]. Continued deposition results in a gradual break-down of the epitaxial growth. It is replaced by polycrystalline growth of wurtzite columns with a high degree of 0001 texture, separated by a Tienriched cubic phase. In the as-deposited state, c-(Ti-0.27,Al-0.63)N displays a homogeneous chemical distribution while the w-(Ti-0.23,Al-0.77)N has segregated to Al- and Ti-rich domains. Annealing at 900 degrees C resulted in the spinodal decomposition of the metastable c-(Ti-0.27,Al-0.63)N film and formation of coherent elongated c-AlN and cTi-N-rich domains with an average width of 4.5 +/- 0.2 nm while the width of the domains in the w-(Ti-0.23,Al-0.77)N film only marginally increases to 2.8 +/- 0.1 nm. The slower coarsening rate of the wurtzite structure compared to cubic is indicative of a higher thermal stability.

  • 18.
    Calamba, Katherine
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering. Univ Lorraine, France.
    Pierson, J. F.
    Univ Lorraine, France.
    Bruyere, S.
    Univ Lorraine, France.
    Le Febvrier, Arnaud
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Barrirero, Jenifer
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering. Saarland Univ, Germany.
    Muecklich, F.
    Saarland Univ, Germany.
    Boyd, Robert
    Linköping University, Department of Physics, Chemistry and Biology, Plasma and Coating Physics. Linköping University, Faculty of Science & Engineering.
    Jöesaar Johansson, Mats
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering. SECO Tools AB, Sweden.
    Odén, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Nanostructured Materials. Linköping University, Faculty of Science & Engineering.
    Dislocation structure and microstrain evolution during spinodal decomposition of reactive magnetron sputtered heteroepixatial c-(Ti-0.37,Al-0.63)N/c-TiN films grown on MgO(001) and (111) substrates2019In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 125, no 10, article id 105301Article in journal (Refereed)
    Abstract [en]

    Heteroepitaxial c-(Ti-0.37,Al-0.63)N thin films were grown on MgO(001) and MgO(111) substrates using reactive magnetron sputtering. High resolution high-angle annular dark-field scanning transmission electron micrographs show coherency between the film and the substrate. In the as-deposited state, x-ray diffraction reciprocal space maps show a strained epitaxial film. Corresponding geometric phase analysis (GPA) deformation maps show a high stress in the film. At elevated temperature (900 degrees C), the films decompose to form iso-structural coherent c-Al- and c-TiN-rich domains, elongated along the elastically soft amp;lt;100amp;gt; directions. GPA analysis reveals that the c-TiN domains accommodate more dislocations than the c-AlN domains. This is because of the stronger directionality of the covalent bonds in c-AlN compared with c-TiN, making it more favorable for the dislocations to accumulate in c-TiN. The defect structure and strain generation in c-(Ti,Al)N during spinodal decomposition is affected by the chemical bonding state and elastic properties of the segregated domains.

  • 19.
    Casellas, Nicolas M.
    et al.
    UAM, Spain; IMDEA Nanociencia, Spain.
    Urbanaviciute, Indre
    Linköping University, Department of Physics, Chemistry and Biology, Complex Materials and Devices. Linköping University, Faculty of Science & Engineering.
    Cornelissen, Tim
    Linköping University, Department of Physics, Chemistry and Biology, Complex Materials and Devices. Linköping University, Faculty of Science & Engineering.
    Berrocal, Jose Augusto
    Eindhoven Univ Technol, Netherlands.
    Torres, Tomas
    IMDEA Nanociencia, Spain; UAM, Spain.
    Kemerink, Martijn
    Linköping University, Department of Physics, Chemistry and Biology, Complex Materials and Devices. Linköping University, Faculty of Science & Engineering.
    Garcia-Iglesias, Miguel
    UAM, Spain; IMDEA Nanociencia, Spain.
    Resistive switching in an organic supramolecular semiconducting ferroelectric2019In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 55, no 60, p. 8828-8831Article in journal (Refereed)
    Abstract [en]

    The combination of switchable dipolar side groups and the semiconducting core of the newly synthetized C-3-symmetric benzotrithiophene molecule (BTTTA) leads to an ordered columnar material showing continuous tunability from injection- to bulk-limited conductivity modulation.

    The full text will be freely available from 2020-05-23 10:13
  • 20.
    Cemin, Felipe
    et al.
    Univ Paris Saclay, France.
    Tsukamoto, Makoto
    Tokyo Metropolitan Univ, Japan.
    Keraudy, Julien
    Linköping University, Department of Physics, Chemistry and Biology, Plasma and Coating Physics. Linköping University, Faculty of Science & Engineering.
    Antunes, Vinicius Gabriel
    Univ Estadual Campinas, Brazil.
    Helmersson, Ulf
    Linköping University, Department of Physics, Chemistry and Biology, Plasma and Coating Physics. Linköping University, Faculty of Science & Engineering.
    Alvarez, Fernando
    Univ Estadual Campinas, Brazil.
    Minea, Tiberiu
    Univ Paris Saclay, France.
    Lundin, Daniel
    Univ Paris Saclay, France.
    Low-energy ion irradiation in HiPIMS to enable anataseTiO(2) selective growth2018In: Journal of Physics D: Applied Physics, ISSN 0022-3727, E-ISSN 1361-6463, Vol. 51, no 23, article id 2353011Article in journal (Refereed)
    Abstract [en]

    High power impulse magnetron sputtering (HiPIMS) has already demonstrated great potential for synthesizing the high-energy crystalline phase of titanium dioxide (rutile Ti-O2) due to large quantities of highly energetic ions present in the discharge. In this work, it is shown that the metastable anatase phase can also be obtained by HiPIMS. The required deposition conditions have been identified by systematically studying the phase formation, microstructure and chemical composition as a function of mode of target operation as well as of substrate temperature, working pressure, and peak current density. It is found that films deposited in the metal and transition modes are predominantly amorphous and contain substoichiometric TiOx compounds, while in compound mode they are well-crystallized and present only O2- ions bound to Ti4+, i.e. pure TiO2. Anatase TiO2 films are obtained for working pressures between 1 and 2 Pa, a peak current density of similar to 1 A cm(-2) and deposition temperatures lower than 300 degrees C. Rutile is favored at lower pressures (amp;lt; 1 Pa) and higher peak current densities (amp;gt;2 A cm(-2)), while amorphous films are obtained at higher pressures (greater than or similar to 5 Pa). Microstructural characterization of selected films is also presented.

  • 21.
    Champagne, A.
    et al.
    UCLouvain, Belgium.
    Chaix-Pluchery, O.
    Univ Grenoble Alpes, France.
    Ouisse, T.
    Univ Grenoble Alpes, France.
    Pinek, D.
    Univ Grenoble Alpes, France.
    Gelard, I
    Univ Grenoble Alpes, France.
    Jouffret, L.
    Univ Clermont Auvergne, France.
    Barbier, M.
    Univ Grenoble Alpes, France; European Synchrotron Radiat Facil, France.
    Wilhelm, F.
    European Synchrotron Radiat Facil, France.
    Tao, Quanzheng
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Barsoum, M. W.
    Drexel Univ, PA 19104 USA.
    Charlier, J-C
    UCLouvain, Belgium.
    First-order Raman scattering of rare-earth containing i-MAX single crystals (Mo2/3RE1/3)(2)AlC (RE = Nd, Gd, Dy, Ho, Er)2019In: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 3, no 5, article id 053609Article in journal (Refereed)
    Abstract [en]

    Herein, we report on the growth of single crystals of various (Mo2/3RE1/3)(2)AlC (RE = Nd, Gd, Dy, Ho, Er) i-MAX phases and their Raman characterization. Using first principles, the wave numbers of the various phonon modes and their relative atomic displacements are calculated and compared to experimental results. Twelve high-intensity Raman peaks are identified as the fingerprint of this new family of rare-earth containing i-MAX phases, thus being a useful tool to investigate their corresponding composition and structural properties. Indeed, while a redshift is observed in the low-wave-number range due to an increase of the rare-earth atomic mass when moving from left to right on the lanthanide row, a blueshift is observed for most of the high-wave-number modes due to a strengthening of the bonds. A complete classification of bond stiffnesses is achieved based on the direct dependence of a phonon mode wave number with respect to the bond stiffness. Finally, STEM images are used to confirm the crystal structure.

  • 22.
    Chen, Liugang
    et al.
    Katholieke Univ Leuven, Belgium.
    Dahlqvist, Martin
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lapauw, Thomas
    Katholieke Univ Leuven, Belgium; SCK CEN, Belgium.
    Tunca, Bensu
    Katholieke Univ Leuven, Belgium; SCK CEN, Belgium.
    Wang, Fei
    Katholieke Univ Leuven, Belgium.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Meshkian, Rahele
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lambrinou, Konstantina
    SCK CEN, Belgium.
    Blanpain, Bart
    Katholieke Univ Leuven, Belgium.
    Vleugels, Jozef
    Katholieke Univ Leuven, Belgium.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Theoretical Prediction and Synthesis of (Cr2/3Zr1/3)(2)AIC i-MAX Phase2018In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 57, no 11, p. 6237-6244Article in journal (Refereed)
    Abstract [en]

    Guided by predictive theory, a new compound with chemical composition (Cr2/3Zr1/3)(2)AlC was synthesized by hot pressing of Cr, ZrH2, Al, and C mixtures at 1300 degrees C. The crystal structure is monoclinic of space group C2/c and displays in-plane chemical order in the metal layers, a so-called i-MAX phase. Quantitative chemical composition analyses confirmed that the primary phase had a (Cr2/3Zr1/3)(2)AlC stoichiometry, with secondary Cr2AlC, AlZrC2, and ZrC phases and a small amount of Al-Cr intermetallics. A theoretical evaluation of the (Cr2/3Zr1/3)(2)AlC magnetic structure was performed, indicating an antiferromagnetic ground state. Also (Cr2/3Zr1/3)(2)AlC, of the same structure, was predicted to be stable.

  • 23.
    Chen, Zhe
    et al.
    Linköping University, Department of Management and Engineering, Engineering Materials. Linköping University, Faculty of Science & Engineering.
    Hörnqvist Colliander, Magnus
    Department of Physics, Chalmers University of Technology, Gothenburg, Sweden.
    Sundell, Gustav
    Department of Physics, Chalmers University of Technology, Gothenburg, Sweden.
    Peng, Ru
    Linköping University, Department of Management and Engineering, Engineering Materials. Linköping University, Faculty of Science & Engineering.
    Zhou, Jinming
    Division of Production and Materials Engineering, Lund University, Sweden.
    Johansson, Sten
    Linköping University, Department of Management and Engineering, Engineering Materials. Linköping University, Faculty of Science & Engineering.
    Moverare, Johan
    Linköping University, Department of Management and Engineering, Engineering Materials. Linköping University, Faculty of Science & Engineering.
    Nano-scale characterization of white layer in broached Inconel 7182017In: Materials Science & Engineering: A, ISSN 0921-5093, E-ISSN 1873-4936, Vol. 684, p. 373-384Article in journal (Refereed)
    Abstract [sv]

    The formation mechanism of white layers during broaching and their mechanical properties are not well investigated and understood to date. In the present study, multiple advanced characterization techniques with nano-scale resolution, including transmission electron microscopy (TEM), transmission Kikuchi diffraction (TKD), atom probe tomography (APT) as well as nano-indentation, have been used to systematically examine the microstructural evolution and corresponding mechanical properties of a surface white layer formed when broaching the nickel-based superalloy Inconel 718.

    TEM observations showed that the broached white layer consists of nano-sized grains, mostly in the range of 20–50 nm. The crystallographic texture detected by TKD further revealed that the refined microstructure is primarily caused by strong shear deformation. Co-located Al-rich and Nb-rich fine clusters have been identified by APT, which are most likely to be γ′ and γ′′ clusters in a form of co-precipitates, where the clusters showed elongated and aligned appearance associated with the severe shearing history. The microstructural characteristics and crystallography of the broached white layer suggest that it was essentially formed by adiabatic shear localization in which the dominant metallurgical process is rotational dynamic recrystallization based on mechanically-driven subgrain rotations. The grain refinement within the white layer led to an increase of the surface nano-hardness by 14% and a reduction in elastic modulus by nearly 10% compared to that of the bulk material. This is primarily due to the greatly increased volume fraction of grain boundaries, when the grain size was reduced down to the nanoscale.

  • 24.
    Chen, Zhiwen
    et al.
    Shanghai Univ, Peoples R China.
    Wang, Wenwen
    Shanghai Univ, Peoples R China.
    Huang, Shoushuang
    Shanghai Univ, Peoples R China.
    Ning, Ping
    Shanghai Univ, Peoples R China.
    Wu, Ye
    Shanghai Univ, Peoples R China.
    Gao, Chunyan
    Shanghai Univ, Peoples R China.
    Le, Thanh-Tung
    Shanghai Univ, Peoples R China.
    Zai, Jiantao
    Shanghai Jiao Tong Univ, Peoples R China.
    Jiang, Yong
    Shanghai Univ, Peoples R China.
    Hu, Zhang-Jun
    Linköping University, Department of Physics, Chemistry and Biology, Molecular Surface Physics and Nano Science. Linköping University, Faculty of Science & Engineering. Shanghai Univ, Peoples R China.
    Qian, Xuefeng
    Shanghai Jiao Tong Univ, Peoples R China; Shanghai Jiao Tong Univ, Peoples R China.
    Well-defined CoSe2@MoSe2 hollow heterostructured nanocubes with enhanced dissociation kinetics for overall water splitting2020In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 12, no 1, p. 326-335Article in journal (Refereed)
    Abstract [en]

    Hollow heterostructures have tremendous advantages in electrochemical energy storage and conversion areas due to their unique structure and composition characteristics. Here, we report the controlled synthesis of hollow CoSe2 nanocubes decorated with ultrathin MoSe2 nanosheets (CoSe2@MoSe2) as an efficient and robust bifunctional electrocatalyst for overall water splitting in a wide pH range. It is found that integrating ultrathin MoS2 nanosheets with hollow CoSe2 nanocubes can provide abundant active sites, promote electron/mass transfer and bubble release and facilitate the migration of charge carriers. Additionally, the surface electron coupling in the heterostructures enables it to serve as a source of sites for H+ and/or OH- adsorption, thus reducing the activation barrier for water molecules adsorption and dissociation. As a result, the title compound, CoSe2@MoSe2 hollow heterostructures, exhibits an overpotential of 183 mV and 309 mV at a current density of 10 mA cm(-2) toward hydrogen evolution reactions and oxygen evolution reactions in 1.0 M KOH, respectively. When applied as both cathode and anode for overall water splitting, a low battery voltage of 1.524 V is achieved along with excellent stability for at least 12 h. This work provides a new idea for the design and synthesis of high-performance catalysts for electrochemical energy storage and conversion.

  • 25.
    Chubarov, Mikhail
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Högberg, Hans
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Henry, Anne
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Pedersen, Henrik
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Challenge in determining the crystal structure of epitaxial 0001 oriented sp(2)-BN films2018In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 36, no 3, article id 030801Article, review/survey (Refereed)
    Abstract [en]

    Boron nitride (BN) as a thin film is promising for many future electronic applications. On 0001 alpha-Al2O3 and 0001 4H/6H-SiC substrates, chemical vapor deposition yields epitaxial sp(2)-hybridized BN (sp(2)-BN) films oriented around the c-axis. Here, the authors seek to point out that sp(2)-BN can form two different polytypes; hexagonal BN (h-BN) and rhombohedral BN (r-BN), only differing in the stacking of the basal planes but with the identical distance between the basal planes and in-plane lattice parameters. This makes structural identification challenging in c- axis oriented films. The authors suggest the use of a combination of high-resolution electron microscopy with careful sample preparation and thin film x-ray diffraction techniques like pole figure measurements and glancing incidence (in-plane) diffraction to fully distinguish h-BN from r-BN. (C) 2018 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license.

  • 26.
    Dahlqvist, Martin
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Meshkian, Rahele
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Dataset on the structure and thermodynamic and dynamic stability of Mo2ScAlC2 from experiments and first-principles calculations.2017In: Data In Brief, ISSN 2352-3409, Vol. 10, p. 576-582Article in journal (Refereed)
    Abstract [en]

    The data presented in this paper are related to the research article entitled "Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo2ScAlC2, and its two-dimensional derivate Mo2ScC" (Meshkian et al. 2017) [1]. This paper describes theoretical phase stability calculations of the MAX phase alloy MoxSc3-xAlC2 (x=0, 1, 2, 3), including chemical disorder and out-of-plane order of Mo and Sc along with related phonon dispersion and Bader charges, and Rietveld refinement of Mo2ScAlC2. The data is made publicly available to enable critical or extended analyzes.

  • 27.
    Dahlqvist, Martin
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Petruhins, Andrejs
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Origin of Chemically Ordered Atomic Laminates (i-MAX): Expanding the Elemental Space by a Theoretical/Experimental Approach2018In: ACS Nano, ISSN 1936-0851, E-ISSN 1936-086X, Vol. 12, no 8, p. 7761-7770Article in journal (Refereed)
    Abstract [en]

    With increased chemical diversity and structural complexity comes the opportunities for innovative materials possessing advantageous properties. Herein, we combine predictive first-principles calculations with experimental synthesis, to explore the origin of formation of the atomically laminated i-MAX phases. By probing (Mo2/3M1/32)(2)AC (where M-2 = Sc, Y and A = Al, Ga, In, Si, Ge, In), we predict seven stable i-MAX phases, five of which should have a retained stability at high temperatures. (Mo2/3Sc1/3)(2)GaC and (Mo2/3Y1/3)(2)GaC were experimentally verified, displaying the characteristic in-plane chemical order of Mo and Sc/Y and Kagome-like ordering of the A-element. We suggest that the formation of i-MAX phases requires a significantly different size of the two metals, and a preferable smaller size of the A-element. Furthermore, the population of antibonding orbitals should be minimized, which for the metals herein (Mo and Sc/Y) means that A elements from Group 13 (Al, Ga, In) are favored over Group 14 (Si, Ge, Sn). Using these guidelines, we foresee a widening of elemental space for the family of i-MAX phases and expect more phases to be synthesized, which will realize useful properties. Furthermore, based on i-MAX phases as parent materials for 2D MXenes, we also expect that the range of MXene compositions will be expanded.

  • 28.
    Dahlqvist, Martin
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Predictive theoretical screening of phase stability for chemical order and disorder in quaternary 312 and 413 MAX phases2020In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 12, no 2, p. 785-794Article in journal (Refereed)
    Abstract [en]

    In this work we systematically explore a class of atomically laminated materials, M(n+1)AX(n) (MAX) phases upon alloying between two transition metals, M and M , from groups III to VI (Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W). The materials investigated focus on so called o-MAX phases with out-of-plane chemical ordering of M and M , and their disordered counterparts, for A = Al and X = C. Through use of predictive phase stability calculations, we confirm all experimentally known phases to date, and also suggest a range of stable ordered and disordered hypothetical elemental combinations. Ordered o-MAX is favoured when (i) M next to the Al-layer does not form a corresponding binary rock-salt MC structure, (ii) the size difference between M and M is small, and (iii) the difference in electronegativity between M and Al is large. Preference for chemical disorder is favoured when the size and electronegativity of M and M is similar, in combination with a minor difference in electronegativity of M and Al. We also propose guidelines to use in the search for novel o-MAX; to combine M from group 6 (Cr, Mo, W) with M from groups 3 to 5 (Sc only for 312, Ti, Zr, Hf, V, Nb, Ta). Correspondingly, we suggest formation of disordered MAX phases by combing M and M within groups 3 to 5 (Sc, Ti, Zr, Hf, V, Nb, Ta). The addition of novel elemental combinations in MAX phases, and in turn in their potential two-dimensional MXene derivatives, allow for property tuning of functional materials.

  • 29.
    Deminskyi, Petro
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Rouf, Polla
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Ivanov, Ivan Gueorguiev
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Pedersen, Henrik
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Atomic layer deposition of InN using trimethylindium and ammonia plasma2019In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 37, no 2, article id 020926Article in journal (Refereed)
    Abstract [en]

    Indium nitride (InN) is a low bandgap, high electron mobility semiconductor material of interest to optoelectronics and telecommunication. Such applications require the deposition of uniform crystalline InN thin films on large area substrates, with deposition temperatures compatible with this temperature-sensitive material. As conventional chemical vapor deposition (CVD) struggles with the low temperature tolerated by the InN crystal, the authors hypothesize that a time-resolved, surface-controlled CVD route could offer a way forward for InN thin film deposition. In this work, the authors report atomic layer deposition of crystalline, wurtzite InN thin films using trimethylindium and ammonia plasma on Si(100). They found a narrow atomic layer deposition window of 240-260 degrees C with a deposition rate of 0.36 A/cycle and that the flow of ammonia into the plasma is an important parameter for the crystalline quality of the film. X-ray diffraction measurements further confirmed the polycrystalline nature of InN thin films. X-ray photoelectron spectroscopy measurements show nearly stoichiometric InN with low carbon level (amp;lt;1 at. %) and oxygen level (amp;lt;5 at. %) in the film bulk. The low carbon level is attributed to a favorable surface chemistry enabled by the NH3 plasma. The film bulk oxygen content is attributed to oxidation upon exposure to air via grain boundary diffusion and possibly by formation of oxygen containing species in the plasma discharge. Published by the AVS.

  • 30.
    Du, Yong
    et al.
    Shanghai Inst Technol, Peoples R China.
    Li, Haixia
    Shanghai Inst Technol, Peoples R China.
    Jia, Xuechen
    Shanghai Inst Technol, Peoples R China.
    Dou, Yunchen
    Shanghai Inst Technol, Peoples R China.
    Xu, Jiayue
    Shanghai Inst Technol, Peoples R China.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Preparation and Thermoelectric Properties of Graphite/poly(3,4-ethyenedioxythiophene) Nanocomposites2018In: Energies, ISSN 1996-1073, E-ISSN 1996-1073, Vol. 11, no 10, article id 2849Article in journal (Refereed)
    Abstract [en]

    Graphite/poly(3,4-ethyenedioxythiophene) (PEDOT) nanocomposites were prepared by an in-situ oxidative polymerization process. The electrical conductivity and Seebeck coefficient of the graphite/PEDOT nanocomposites with different content of graphite were measured in the temperature range from 300 K to 380 K. The results show that as the content of graphite increased from 0 to 37.2 wt %, the electrical conductivity of the nanocomposites increased sharply from 3.6 S/cm to 80.1 S/cm, while the Seebeck coefficient kept almost the same value (in the range between 12.0 V/K to 15.1 V/K) at 300 K, which lead to an increased power factor. The Seebeck coefficient of the nanocomposites increased from 300 K to 380 K, while the electrical conductivity did not substantially depend on the measurement temperature. As a result, a power factor of 3.2 Wm(-1) K-2 at 380 K was obtained for the nanocomposites with 37.2 wt % graphite.

  • 31.
    Du, Yong
    et al.
    Shanghai Inst Technol, Peoples R China.
    Li, Jia
    Shanghai Inst Technol, Peoples R China.
    Xu, Jiayue
    Shanghai Inst Technol, Peoples R China.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Thermoelectric Properties of Reduced Graphene Oxide/Bi2Te3 Nanocomposites2019In: Energies, ISSN 1996-1073, E-ISSN 1996-1073, Vol. 12, no 12, article id 2430Article in journal (Refereed)
    Abstract [en]

    Reduced graphene oxide (rGO)/Bi2Te3 nanocomposite powders with different contents of rGO have been synthesized by a one-step in-situ reductive method. Then, rGO/Bi2Te3 nanocomposite bulk materials were fabricated by a hot-pressing process. The effect of rGO contents on the composition, microstructure, TE properties, and carrier transportation of the nanocomposite bulk materials has been investigated. All the composite bulk materials show negative Seebeck coefficient, indicating n-type conduction. The electrical conductivity for all the rGO/Bi2Te3 nanocomposite bulk materials decreased with increasing measurement temperature from 25 degrees C to 300 degrees C, while the absolute value of Seebeck coefficient first increased and then decreased. As a result, the power factor of the bulk materials first increased and then decreased, and a power factor of 1340 mu Wm(-1)K(-2) was achieved for the nanocomposite bulk materials with 0.25 wt% rGO at 150 degrees C.

  • 32.
    Edström, Daniel
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Orebro Univ, Sweden.
    Sangiovanni, Davide
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Ruhr Univ Bochum, Germany.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Petrov, Ivan
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Univ Illinois, IL 61801 USA.
    Greene, Joseph E
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Univ Illinois, IL 61801 USA; Natl Taiwan Univ Sci and Technol, Taiwan.
    Chirita, Valeriu
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    TiN film growth on misoriented TiN grains with simultaneous low-energy bombardment: Restructuring leading to epitaxy2019In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 688, article id 137380Article in journal (Refereed)
    Abstract [en]

    We perform large-scale molecular dynamics simulations of TiN deposition at 1200 K on TiN substrates consisting of under-stoichiometric (N/Ti = 0.86) misoriented grains. The energy of incoming Ti atoms is 2 eV and that of incoming N atoms is 10 eV. The simulations show that misoriented grains are reoriented during the early stages of growth, after which the film grows 001 epitaxially and is nearly stoichiometric. The grain reorientation coincides with an increase in film N/Ti ratio. As the grains reorient, additional nitrogen can no longer be accommodated, and the film composition becomes stoichiometric as the overlayer grows epitaxially.

    The full text will be freely available from 2021-06-20 11:38
  • 33.
    Edström, Daniel
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Orebro Univ, Sweden.
    Sangiovanni, Davide
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Ruhr Univ Bochum, Germany.
    Landälv, Ludvig
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Sandvik Coromant AB, Sweden.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Greene, Joseph E
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Univ Illinois, IL 61801 USA; Univ Illinois, IL 61801 USA; Natl Taiwan Univ Sci and Technol, Taiwan.
    Petrov, Ivan
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Univ Illinois, IL 61801 USA; Univ Illinois, IL 61801 USA.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Chirita, Valeriu
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Mechanical properties of VMoNO as a function of oxygen concentration: Toward development of hard and tough refractory oxynitrides2019In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 37, no 6, article id 061508Article in journal (Refereed)
    Abstract [en]

    Improved toughness is a central goal in the development of wear-resistant refractory ceramic coatings. Extensive theoretical and experimental research has revealed that NaCl-structure VMoN alloys exhibit surprisingly high ductility combined with high hardness and toughness. However, during operation, protective coatings inevitably oxidize, a problem that may compromise material properties and performance. Here, the authors explore the role of oxidation in altering VMoN properties. Density functional theory and theoretical intrinsic hardness models are used to investigate the mechanical behavior of cubic V0.5Mo0.5N1-xOx solid solutions as a function of the oxygen concentration x. Elastic constant and intrinsic hardness calculations show that oxidation does not degrade the mechanical properties of V0.5Mo0.5N. Electronic structure analyses indicate that the presence of oxygen reduces the covalent bond character, which slightly lowers the alloy strength and intrinsic hardness. Nevertheless, the character of metallic d-d states, which are crucial for allowing plastic deformation and enhancing toughness, remains unaffected. Overall, the authors results suggest that VMoNO oxynitrides, with oxygen concentrations as high as 50%, possess high intrinsic hardness, while still being ductile. Published by the AVS.

  • 34.
    Eklof, Daniel
    et al.
    Stockholm Univ, Sweden.
    Fischer, Andreas
    Augsburg Univ, Germany.
    Ektarawong, Annop
    Chulalongkorn Univ, Thailand; Commiss Higher Educ, Thailand.
    Jaworski, Aleksander
    Stockholm Univ, Sweden.
    Pell, Andrew J.
    Stockholm Univ, Sweden.
    Grins, Jekabs
    Stockholm Univ, Sweden.
    Simak, Sergey
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Wu, Yang
    Tsinghua Univ, Peoples R China.
    Widom, Michael
    Carnegie Mellon Univ, PA 15213 USA.
    Scherer, Wolfgang
    Augsburg Univ, Germany.
    Haussermann, Ulrich
    Stockholm Univ, Sweden.
    Mysterious SiB3: Identifying the Relation between alpha- and beta-SiB32019In: ACS OMEGA, ISSN 2470-1343, Vol. 4, no 20, p. 18741-18759Article in journal (Refereed)
    Abstract [en]

    Binary silicon boride SiB3 has been reported to occur in two forms, as disordered and nonstoichiometric alpha-SiB3-x, which relates to the alpha-rhombohedral phase of boron, and as strictly ordered and stoichiometric beta-SiB3. Similar to other boron-rich icosahedral solids, these SiB3 phases represent potentially interesting refractory materials. However, their thermal stability, formation conditions, and thermodynamic relation are poorly understood. Here, we map the formation conditions of alpha-SiB3-x and beta-SiB3 and analyze their relative thermodynamic stabilities. alpha-SiB3-x is metastable (with respect to beta-SiB3 and Si), and its formation is kinetically driven. Pure polycrystalline bulk samples may be obtained within hours when heating stoichiometric mixtures of elemental silicon and boron at temperatures 1200-1300 degrees C. At the same time, alpha-SiB3-x decomposes into SiB6 and Si, and optimum time-temperature synthesis conditions represent a trade-off between rates of formation and decomposition. The formation of stable beta-SiB3 was observed after prolonged treatment (days to weeks) of elemental mixtures with ratios Si/B = 1:11:4 at temperatures 1175-1200 degrees C. The application of high pressures greatly improves the kinetics of SiB3 formation and allows decoupling of SiB3 formation from decomposition. Quantitative formation of beta-SiB3 was seen at 1100 degrees C for samples pressurized to 5.5-8 GPa. beta-SiB3 decomposes peritectoidally at temperatures between 1250 and 1300 degrees C. The highly ordered nature of beta-SiB3 is reflected in its Raman spectrum, which features narrow and distinct lines. In contrast, the Raman spectrum of alpha-SiB3-x is characterized by broad bands, which show a clear relation to the vibrational modes of isostructural, ordered B6P. The detailed composition and structural properties of disordered alpha-SiB3-x were ascertained by a combination of single-crystal X-ray diffraction and Si-29 magic angle spinning NMR experiments. Notably, the compositions of polycrystalline bulk samples (obtained at T amp;lt;= 1200 degrees C) and single crystal samples (obtained from Si-rich molten Si-B mixtures at T amp;gt; 1400 degrees C) are different, SiB2.93(7) and SiB2.64(2), respectively. The incorporation of Si in the polar position of B-12 icosahedra results in highly strained cluster units. This disorder feature was accounted for in the refined crystal structure model by splitting the polar position into three sites. The electron-precise composition of alpha-SiB3-x is SiB2.5 and corresponds to the incorporation of, on average, two Si atoms in each B-12 icosahedron. Accordingly, alpha-SiB3-x constitutes a mixture of B10Si2 and B11Si clusters. The structural and phase stability of alpha-SiB3-x were explored using a first-principles cluster expansion. The most stable composition at 0 K is SiB2.5, which however is unstable with respect to the decomposition beta-SiB3 + Si. Modeling of the configurational and vibrational entropies suggests that alpha-SiB3-x only becomes more stable than beta-SiB3 at temperatures above its decomposition into SiB6 and Si. Hence, we conclude that alpha-SiB3-x is metastable at all temperatures. Density functional theory electronic structure calculations yield band gaps of similar size for electron-precise alpha-SiB2.5 and beta-SiB3, whereas alpha-SiB3 represents a p-type conductor.

  • 35.
    Ektarawong, Annop
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Chulalongkorn Univ, Thailand; Natl Univ Singapore, Singapore; Natl Univ Singapore, Singapore; Thailand Ctr Excellence Phys, Thailand.
    Feng, Y. P.
    Natl Univ Singapore, Singapore.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Phase stability of two-dimensional monolayer As1-xPx solid solutions revealed by a first-principles cluster expansion2019In: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 3, no 5, article id 054005Article in journal (Refereed)
    Abstract [en]

    The phase stability of two-dimensional monolayer As1-xPx solid solutions, exhibiting the puckered (alpha phase) and buckled (beta phase) structures are investigated using a first-principles cluster-expansion method. Canonical Monte Carlo simulations, together with harmonic approximation, are performed to capture the influences of thermally induced configurational disorder and lattice vibrations on the phase stability of monolayer As1-xPx. We first demonstrate that, as the temperature approaches 0 K, the monolayer As1-xPx displays a tendency toward phase separation into its constituent elemental phases, and thus no stable ordered structures of As1-xPx, both alpha and beta phases, are predicted to be thermodynamically stable. We further reveal with the inclusion of the lattice vibrational contributions that beta-As1-xPx is thermodynamically favored over alpha-As1-xPx, across the entire composition range even at 0 K and increasingly so at higher temperature, and a continuous series of disordered solid solution of beta-As1-xPx, where 0 amp;lt;= x amp;lt;= 1, is predicted at the temperature above 550 K. These findings not only indicate that the ordered structures of monolayer alpha-As1-xPx, and beta-As1-xPx, frequently studied in the literature, may not exist in nature, but also presumably suggest that monolayer alpha-As1-xPx is metastable with respect to monolayer beta-As1-xPx.

  • 36. Order onlineBuy this publication >>
    Elhag, Sami
    Linköping University, Department of Science and Technology. Linköping University, Faculty of Science & Engineering.
    Chemically Modified Metal Oxide Nanostructures Electrodes for Sensing and Energy Conversion2017Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    The goal of this thesis is the development of scalable, low cost synthesis of metal oxide nanostructures based electrodes and to correlate the chemical modifications with their energy conversion performance. Methods in energy conversion in this thesis have focused on two aspects; a potentiometric chemical sensor was used to determine the analytical concentration of some components of the analyte solution such as dopamine, glucose and glutamate molecules. The second aspect is to fabricate a photo-electrochemical (PEC) cell. The biocompatibility, excellent electro-catalytic activities and fast electron transfer kinetics accompanied with a high surface area to volume ratio; are properties of some metal oxide nanostructures that of a potential for their use in energy conversion. Furthermore, metal oxide nanostructures based electrode can effectively be improved by the physical or a chemical modification of electrode surface. Among these metal oxide nanostructures are cobalt oxide (Co3O4), zinc oxide (ZnO), and bismuth-zincvanadate (BiZn2VO6) have all been studied in this thesis. Metal oxide nanostructures based electrodes are fabricated on gold-coated glass substrate by low temperature (< 100 0C) wet chemicalapproach. X-ray diffraction, x-ray photoelectron spectroscopy and scanning electron microscopy were used to characterize the electrodes while ultraviolet-visible absorption and photoluminescence were used to investigate the optical properties of the nanostructures. The resultant modified electrodes were tested for their performance as chemical sensors and for their efficiency in PEC activities. Efficient chemically modified electrodes were demonstrated through doping with organic additives like anionic, nonionic or cationic surfactants. The organic additives are showing a crucial role in the growth process of metal oxide nanocrystals and hence can beused to control the morphology. These organic additives act also as impurities that would significantly change the conductivity of the electrodes. However, no organic compounds dependence was observed to modify the crystallographic structure. The findings in this thesis indicate the importance of the use of controlled nanostructures morphology for developing efficient functional materials.

    List of papers
    1. Incorporating beta-Cyclodextrin with ZnO Nanorods: A Potentiometric Strategy for Selectivity and Detection of Dopamine
    Open this publication in new window or tab >>Incorporating beta-Cyclodextrin with ZnO Nanorods: A Potentiometric Strategy for Selectivity and Detection of Dopamine
    2014 (English)In: Sensors, ISSN 1424-8220, E-ISSN 1424-8220, Vol. 14, no 1, p. 1654-1664Article in journal (Refereed) Published
    Abstract [en]

    We describe a chemical sensor based on a simple synthesis of zinc oxide nanorods (ZNRs) for the detection of dopamine molecules by a potentiometric approach. The polar nature of dopamine leads to a change of surface charges on the ZNR surface via metal ligand bond formation which results in a measurable electrical signal. ZNRs were grown on a gold-coated glass substrate by a low temperature aqueous chemical growth (ACG) method. Polymeric membranes incorporating beta-cyclodextrin (beta-CD) and potassium tetrakis (4-chlorophenyl) borate was immobilized on the ZNR surface. The fabricated electrodes were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM) techniques. The grown ZNRs were well aligned and exhibited good crystal quality. The present sensor system displays a stable potential response for the detection of dopamine in 10(-2) mol.L-1 acetic acid/sodium acetate buffer solution at pH 5.45 within a wide concentration range of 1 x 10(-6) M-1 x 10(-1) M, with sensitivity of 49 mV/decade. The electrode shows a good response time (less than 10 s) and excellent repeatability. This finding can contribute to routine analysis in laboratories studying the neuropharmacology of catecholamines. Moreover, the metal-ligand bonds can be further exploited to detect DA receptors, and for bio-imaging applications.

    Place, publisher, year, edition, pages
    MDPI, 2014
    Keywords
    ZnO nanorods; dopamine; potentiometric response; selectivity; stability; repeatability
    National Category
    Engineering and Technology
    Identifiers
    urn:nbn:se:liu:diva-107470 (URN)10.3390/s140101654 (DOI)000336039100087 ()
    Available from: 2014-06-12 Created: 2014-06-12 Last updated: 2017-12-05Bibliographically approved
    2. Habit-modifying additives and their morphological consequences on photoluminescence and glucose sensing properties of ZnO nanostructures, grown via aqueous chemical synthesis
    Open this publication in new window or tab >>Habit-modifying additives and their morphological consequences on photoluminescence and glucose sensing properties of ZnO nanostructures, grown via aqueous chemical synthesis
    Show others...
    2015 (English)In: Vacuum, ISSN 0042-207X, E-ISSN 1879-2715, Vol. 116, p. 21-26Article in journal (Refereed) Published
    Abstract [en]

    Generally, the anisotropic shape of inorganic nano-crystal can be influenced by one or more of different parameters i.e. kinetic energy barrier, temperature, time, and the nature of the capping molecules. Here, different surfactants acting as capping molecules were used to assist the aqueous chemical growth of zinc oxide (ZnO) nanostructures on Au coated glass substrates. The morphology, crystal quality and the photoluminescence (PL) properties of the ZnO nanostructures were investigated. The PL properties of the prepared ZnO nanostructures at room temperature showed a dominant UV luminescence peak, while the "green yellow" emissions were essentially suppressed. Moreover, the ZnO nanostructures were investigated for the development of a glucose biosensor. An adsorbed molecule has direct contribution on the glucose oxidase/ZnO/Au sensing properties. We show that the performance of a ZnO-based biosensor can be improved by tailoring the properties of the ZnO biomolecule interface through engineering of the morphology, effective surface area, and adsorption capability.

    Place, publisher, year, edition, pages
    Elsevier, 2015
    Keywords
    ZnO nanostructures; Cationic and anionic molecules; PL spectra; Glucose sensitivity
    National Category
    Physical Chemistry
    Identifiers
    urn:nbn:se:liu:diva-119245 (URN)10.1016/j.vacuum.2015.02.026 (DOI)000354582900004 ()
    Note

    Funding Agencies|University of Kordofan Grant, El-Obeid, Kordofan Sudan [700]

    Available from: 2015-06-15 Created: 2015-06-12 Last updated: 2017-12-04
    3. Effect of Urea on the Morphology of Co3O4 Nanostructures and Their Application for Potentiometric Glucose Biosensor
    Open this publication in new window or tab >>Effect of Urea on the Morphology of Co3O4 Nanostructures and Their Application for Potentiometric Glucose Biosensor
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    2014 (English)In: Electroanalysis, ISSN 1040-0397, E-ISSN 1521-4109, Vol. 26, no 8, p. 1773-1781Article in journal (Refereed) Published
    Abstract [en]

    In this study, an effect of different concentrations of urea on the morphology of cobalt oxide (Co3O4) nanostructures was investigated. The Co3O4 nanostructures are fabricated on gold coated glass substrate by the hydrothermal method. The morphological and structural characterization was performed by scanning electron microscopy, and X-ray diffraction techniques. The Co3O4 nanostructures exhibit morphology of flowers-like and have comprised on nanowires due to the increasing amount of urea. The nanostructures were highly dense on the substrate and possess a good crystalline quality. The Co3O4 nanostructures were successfully used for the development of a sensitive glucose biosensor. The presented glucose biosensor detected a wide range of glucose concentrations from 1 x 10(-6) M to 1 x 10(-2) M with sensitivity of a -56.85 mV/decade and indicated a fast response time of less than 10 s. This performance could be attributed to the heterogeneous catalysis effect at glucose oxidase enzyme, nanoflowers, and nanowires interfaces, which have enhanced the electron transfer process on the electrode surface. Moreover, the reproducibility, repeatability, stability and selectivity were also investigated. All the obtained results indicate the potential use of the developed glucose sensor for monitoring of glucose concentrations at drugs, human serum and food industry related samples.

    Place, publisher, year, edition, pages
    Wiley-VCH Verlagsgesellschaft, 2014
    Keywords
    Nanostructures; Hydrothermal method; Glucose biosensor
    National Category
    Electrical Engineering, Electronic Engineering, Information Engineering
    Identifiers
    urn:nbn:se:liu:diva-110486 (URN)10.1002/elan.201400116 (DOI)000340557700016 ()
    Available from: 2014-09-15 Created: 2014-09-12 Last updated: 2017-12-05Bibliographically approved
    4. Dopamine wide range detection sensor based on modified Co3O4 nanowires electrode
    Open this publication in new window or tab >>Dopamine wide range detection sensor based on modified Co3O4 nanowires electrode
    Show others...
    2014 (English)In: Sensors and actuators. B, Chemical, ISSN 0925-4005, E-ISSN 1873-3077, Vol. 203, p. 543-549Article in journal (Refereed) Published
    Abstract [en]

    Ultra-thin cobalt oxide (Co3O4) nanowires grown on gold coated glass substrates by the hydrothermal chemical deposition and have been used as a wide range dopamine potentiometric sensor. An anionic surfactant ( sodium dodecylbenzenesulfonate) was used to achieve assisted growth procedure. Moreover, a polymeric membrane containing polyvinyl chloride as plasticized polymer, p-cyclodextrin as ionophore, and potassium tetrakis (4-chlorophenyl) borate as ionic additive were immobilized on the Co3O4 nanostructures through electrostatic adsorption method. X-ray diffraction, X-ray photoelectron spectroscopy, and scanning electron microscopy were used to characterize the electrodes while ultraviolet-visible absorption was used to investigate the band gap of the Co3O4 nanostructures. The structural characterization showed a cubic crystalline, pure phase, and nanowires morphology of the Co3O4. However, the morphology is altered when the surfactant concentration has been changed. The Co3O4 chemical modified electrodes were used in potentiometric measurements for dopamine in a 10(-2) M acetic acid/sodium acetate solution having a pH of 5.45. For dopamine range from 10(-9) M to 10(-2) M, the potential response of the sensor electrode was linear with a slope of 52 mV/decade. The wide range and high sensitivity of the modified Co3O4 nanowires based sensor for dopamine is attributed to the defects on the metal oxide that is dictated by the used surfactant along with the high surface area-to-volume ratio.

    Place, publisher, year, edition, pages
    Elsevier, 2014
    Keywords
    Potentiometric sensor; Chemically modified electrode; Surfactant; Dopamine chemical sensor
    National Category
    Electrical Engineering, Electronic Engineering, Information Engineering Physical Sciences
    Identifiers
    urn:nbn:se:liu:diva-111254 (URN)10.1016/j.snb.2014.07.028 (DOI)000341455400072 ()
    Available from: 2014-10-15 Created: 2014-10-14 Last updated: 2017-12-05Bibliographically approved
    5. Efficient Donor Impurities in ZnO Nanorods by Polyethylene Glycol for Enhanced Optical and Glutamate Sensing Properties
    Open this publication in new window or tab >>Efficient Donor Impurities in ZnO Nanorods by Polyethylene Glycol for Enhanced Optical and Glutamate Sensing Properties
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    2016 (English)In: Sensors, ISSN 1424-8220, E-ISSN 1424-8220, Vol. 16, no 2Article in journal (Refereed) Published
    Abstract [en]

    In this paper, we show that the possibility of using polyethylene glycol (EG) as a hydrogen source and it is used to assist the hydrothermal synthesis of ZnO nanorods (ZNRs). EG doping in ZNRs has been found to significantly improve their optical and chemical sensing characteristics toward glutamate. The EG was found to have no role on the structural properties of the ZNRs. However, the x-ray photoelectron spectroscopy (XPS) suggests that the EG could induce donor impurities effect in ZnO. Photoluminescence (PL) and UV-Vis. spectra demonstrated this doping effect. Mott-Schottky analysis at the ZNRs/electrolyte interface was used to investigate the charge density for the doped ZNRs and showed comparable dependence on the used amount of EG. Moreover, the doped ZNRs were used in potentiometric measurements for glutamate for a range from 10(-6) M to 10(-3) M and the potential response of the sensor electrode was linear with a slope of 91.15 mV/decade. The wide range and high sensitivity of the modified ZNRs based glutamate biosensor is attributed to the doping effect on the ZNRs that is dictated by the EG along with the high surface area-to-volume ratio. The findings in the present study suggest new avenues to control the growth of n-ZnO nanostructures and enhance the performance of their sensing devices.

    Place, publisher, year, edition, pages
    MDPI AG, 2016
    Keywords
    potentiometric sensor; ZnO nanorods; glutamate; doping
    National Category
    Electrical Engineering, Electronic Engineering, Information Engineering Chemical Sciences Physical Sciences
    Identifiers
    urn:nbn:se:liu:diva-126849 (URN)10.3390/s16020222 (DOI)000371787800096 ()26861342 (PubMedID)
    Note

    Funding Agencies|University of Kordofan, El-Obeid, Kordofan Sudan [700]

    Available from: 2016-04-05 Created: 2016-04-05 Last updated: 2017-11-30
    6. Low-temperature growth of polyethylene glycol-doped BiZn2VO6 nanocompounds with enhanced photoelectrochemical properties
    Open this publication in new window or tab >>Low-temperature growth of polyethylene glycol-doped BiZn2VO6 nanocompounds with enhanced photoelectrochemical properties
    Show others...
    2017 (English)In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 5, no 3, p. 1112-1119Article in journal (Refereed) Published
    Abstract [en]

    We demonstrate scalable, low-cost and low-temperature (<100 °C) aqueous chemical growth of bismuth–zinc vanadate (BiZn2VO6) nanocompounds by BiVO4 growth on ZnO nanobelts (NBs). The nanocompounds were further doped with polyethylene glycol (PEG) to tune the electronic structure of the materials, as a means to lower the charge carrier recombination rate. The chemical composition, morphology, and detailed nanostructure of the BiZn2VO6 nanocompounds were characterized. They exhibit rice-like morphology, are highly dense on the substrate and possess a good crystalline quality. Photoelectrochemical characterization in 0.1 M lithium perchlorate in carbonate propylene shows that BiZn2VO6 nanocompounds are highly suitable as anodes for solar-driven photoelectrochemical applications, providing significantly better performance than with only ZnO NBs. This performance could be attributed to the heterogeneous catalysis effect at nanocompound and ZnO NB interfaces, which have enhanced the electron transfer process on the electrode surface. Furthermore, the charge collection efficiency could be significantly improved through PEG doping of nanocompounds. The photocurrent density of PEG-doped BiZn2VO6 nanocompounds reached values of 2 mA cm−2 at 1.23 V (vs. Ag/AgCl), over 60% larger than that of undoped BiZn2VO6 nanocompounds. Photoluminescence emission experiments confirmed that PEG plays a crucial role in lowering the charge carrier recombination rate. The presented BiZn2VO6 nanocompounds are shown to provide highly competitive performance compared with other state-of-the art photoelectrodes.

    Place, publisher, year, edition, pages
    Cambridge: Royal Society of Chemistry, 2017
    National Category
    Materials Chemistry Condensed Matter Physics Inorganic Chemistry Ceramics
    Identifiers
    urn:nbn:se:liu:diva-134273 (URN)10.1039/C6TA10180A (DOI)000394430800031 ()
    Note

    Funding agencies:  Ministry of Higher Education and Scientific Research, Khartoum-Sudan [700]; Wenner-Gren Foundations; Swedish Government Strategic Research Area in Materials Science on Functional Material at Linkoping University [2009 00971]; Swedish Foundation for Strate

    Available from: 2017-02-02 Created: 2017-02-02 Last updated: 2017-11-29Bibliographically approved
  • 37.
    Elhag, Sami
    et al.
    Linköping University, Department of Science and Technology. Linköping University, Faculty of Science & Engineering.
    Tordera, Daniel
    Linköping University, Department of Science and Technology. Linköping University, Faculty of Science & Engineering.
    Deydier, T
    Department of Material Engineering, University of Toulon, FR-83041 Toulon, France .
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    LiU, Xianjie
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Khranovskyy, Volodymyr
    Linköping University, Faculty of Science & Engineering. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Willander, Magnus
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Jonsson, Magnus
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Nur, Omer
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Low-temperature growth of polyethylene glycol-doped BiZn2VO6 nanocompounds with enhanced photoelectrochemical properties2017In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 5, no 3, p. 1112-1119Article in journal (Refereed)
    Abstract [en]

    We demonstrate scalable, low-cost and low-temperature (<100 °C) aqueous chemical growth of bismuth–zinc vanadate (BiZn2VO6) nanocompounds by BiVO4 growth on ZnO nanobelts (NBs). The nanocompounds were further doped with polyethylene glycol (PEG) to tune the electronic structure of the materials, as a means to lower the charge carrier recombination rate. The chemical composition, morphology, and detailed nanostructure of the BiZn2VO6 nanocompounds were characterized. They exhibit rice-like morphology, are highly dense on the substrate and possess a good crystalline quality. Photoelectrochemical characterization in 0.1 M lithium perchlorate in carbonate propylene shows that BiZn2VO6 nanocompounds are highly suitable as anodes for solar-driven photoelectrochemical applications, providing significantly better performance than with only ZnO NBs. This performance could be attributed to the heterogeneous catalysis effect at nanocompound and ZnO NB interfaces, which have enhanced the electron transfer process on the electrode surface. Furthermore, the charge collection efficiency could be significantly improved through PEG doping of nanocompounds. The photocurrent density of PEG-doped BiZn2VO6 nanocompounds reached values of 2 mA cm−2 at 1.23 V (vs. Ag/AgCl), over 60% larger than that of undoped BiZn2VO6 nanocompounds. Photoluminescence emission experiments confirmed that PEG plays a crucial role in lowering the charge carrier recombination rate. The presented BiZn2VO6 nanocompounds are shown to provide highly competitive performance compared with other state-of-the art photoelectrodes.

  • 38.
    Elie, Margaux
    et al.
    Normandie University, France.
    Sguerra, Fabien
    CEA, France.
    Di Meo, Florent
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
    Weber, Michael D.
    University of Erlangen Nurnberg, Germany.
    Marion, Ronan
    Normandie University, France.
    Grimault, Adele
    Normandie University, France.
    Lohier, Jean-Francois
    Normandie University, France.
    Stallivieri, Aurelie
    Normandie University, France.
    Brosseau, Arnaud
    Paris Saclay University, France; Paris Saclay University, France.
    Pansu, Robert B.
    Paris Saclay University, France; Paris Saclay University, France.
    Renaud, Jean-Luc
    Normandie University, France.
    Linares, Mathieu
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
    Hamel, Matthieu
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering. CEA, France.
    Costa, Ruben D.
    University of Erlangen Nurnberg, Germany.
    Gaillard, Sylvain
    Normandie University, France.
    Designing NHC-Copper(I) Dipyridylamine Complexes for Blue Light-Emitting Electrochemical Cells2016In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 8, no 23, p. 14678-14691Article in journal (Refereed)
    Abstract [en]

    This study presents the influence of various substituents on the photophysical features of heteroleptic copper(I) complexes bearing both N-heterocyclic carbene (NHC) and dipyridylamine (dpa = dipyridylamine skeleton corresponding to ligand L1) ligands. The luminescent properties have been compared to our recently reported archetypal blue emitting [Cu(IPr)(dpa)][PF6] complex. The choice of the substituents on both ligands has been guided to explore the effect of the electron donor/acceptor and "push-pull" on the emission wavelengths and photoluminescence quantum yields. A selection of the best candidates in terms of their photophysical features were applied for developing the first blue light emitting electrochemical cells (LECs) based on copper(I) complexes. The device analysis suggests that the main concern is the moderate redox stability of the complexes under high applied driving currents, leading to devices with moderate stabilities pointing to a proof-of-concept for further development. Nevertheless, under low applied driving currents the blue emission is stable, showing performance levels competitive to those reported for blue LECs baged on iridium(III) complexes. Overall, this work provides valuable guidelines to tackle the design of enhanced NHC copper complexes for lighting applications in the near future.

  • 39. Order onlineBuy this publication >>
    Elofsson, Viktor
    Linköping University, Department of Physics, Chemistry and Biology, Nanoscale engineering. Linköping University, Faculty of Science & Engineering.
    Nanoscale structure forming processes: Metal thin films grown far-from-equilibrium2016Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Thin film growth from the vapor phase has for a long time intrigued researchers endeavouring to unravel and understand atomistic surface processes that govern film formation. Their motivation has not been purely scientific, but also driven by numerous applications where this understanding is paramount to knowledge-based design of novel film materials with tailored properties.

    Within the above framework, this thesis investigates growth of metal films on weakly bonding substrates, a combination of great relevance for applications concerning e.g., catalysis, graphene metallization and architectural glazing. When metal vapor condenses on weakly bonding substrates three dimensional islands nucleate, grow and coalesce prior to forming a continuous film. The combined effect of these initial growth stages on film formation and morphology evolution is studied using pulsed vapor fluxes for the model system Ag/SiO2. It is shown that the competition between island growth and coalescence completion determines structure evolution. The effect of the initial growth stages on film formation is also examined for the tilted columnar microstructure obtained when vapor arrives at an angle that deviates from the substrate surface normal. This is done using two metals with distinctly different nucleation behaviour, and the findings suggest that the column tilt angle is set by nucleation conditions in conjunction with shadowing of the vapor flux by adjacent islands. Vapor arriving at an angle can in addition result in films that exhibit preferred crystallographic orientations, both out-of-plane and in-plane. Their emergence is commonly described by an evolutionary growth model, which for some materials predict a double in-plane alignment that has not been observed experimentally. Here, an experiment is designed to replicate the model’s growth conditions, confirming the existence of double in-plane alignment.

    New and added film functionalities can further be unlocked by alloying. Properties are then largely set by chemistry and atomic arrangement, where the latter can be affected by thermodynamics, kinetics and vapor flux modulation. Their combined effect on atomic arrangement is here unravelled by presenting a research methodology that encompasses high resolution vapor flux modulation, nanoscale structure v vi probes and growth simulations. The methodology is deployed to study the immiscible Ag-Cu and miscible Ag-Au model systems, for which it is shown that capping of Cu by Ag atoms via near surface diffusion processes and rough morphology of the Ag-Au growth front are the decisive structure forming processes in each respective system.

    The results generated in this thesis are of relevance for tuning structure of metal films grown on weakly bonding substrates. They also indicate that improved growth models are required to accurately describe structure evolution and emergence of a preferred in-plane orientation in films where vapor arrives at an angle that deviates from the substrate surface normal. In addition, this thesis presents a methodology that can be used to identify and understand structure forming processes in multicomponent films, which may enable tailoring of atomic arrangement and related properties in technologically relevant material systems.

    List of papers
    1. Time-domain and energetic bombardment effects on the nucleation and coalescence of thin metal films on amorphous substrates
    Open this publication in new window or tab >>Time-domain and energetic bombardment effects on the nucleation and coalescence of thin metal films on amorphous substrates
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    2013 (English)In: Journal of Physics D: Applied Physics, ISSN 0022-3727, E-ISSN 1361-6463, Vol. 46, no 21, article id 215303Article in journal (Refereed) Published
    Abstract [en]

    Pulsed, ionized vapour fluxes, generated from high power impulse magnetron sputtering (HiPIMS) discharges, are employed to study the effects of time-domain and energetic bombardment on the nucleation and coalescence characteristics during Volmer–Weber growth of metal (Ag) films on amorphous (SiO2) substrates. In situ monitoring of the film growth, by means of wafer curvature measurements and spectroscopic ellipsometry, is used to determine the film thickness where a continuous film is formed. This thickness decreases from ~210 to ~140 Å when increasing the pulsing frequency for a constant amount of material deposited per pulse or when increasing the amount of material deposited per pulse and the energy of the film forming species for a constant pulsing frequency. Estimations of adatom lifetimes and the coalescence times show that there are conditions at which these times are within the range of the modulation of the vapour flux. Thus, nucleation and coalescence processes can be manipulated by changing the temporal profile of the vapour flux. We suggest that other than for elucidating the atomistic mechanisms that control pulsed growth processes, the interplay between the time scales for diffusion, coalescence and vapour flux pulsing can be used as a tool to determine characteristic surface diffusion and island coalescence parameters.

    Place, publisher, year, edition, pages
    Institute of Physics (IOP), 2013
    National Category
    Engineering and Technology
    Identifiers
    urn:nbn:se:liu:diva-95508 (URN)10.1088/0022-3727/46/21/215303 (DOI)000319116300009 ()
    Note

    Funding Agencies|Swedish Research Council|VR 621-2011-4280|COST Action Highly Ionized Pulsed Plasmas|MP0804|Linkoping University via the LiU Research Fellows program||.

    The previous status of the article was Manuscript and the working title was Time-domain and energetic bombardment effects on the nucleation and post-nucleation characteristics during none-quilibrium film synthesis.

    Available from: 2013-07-05 Created: 2013-07-05 Last updated: 2017-12-06Bibliographically approved
    2. Unravelling the Physical Mechanisms that Determine Microstructural Evolution of Ultrathin Volmer-Weber Films
    Open this publication in new window or tab >>Unravelling the Physical Mechanisms that Determine Microstructural Evolution of Ultrathin Volmer-Weber Films
    2014 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 116, no 4, p. 044302-Article in journal (Refereed) Published
    Abstract [en]

    The initial formation stages (i.e., island nucleation, island growth, and island coalescence) set characteristic length scales during growth of thin films from the vapour phase. They are, thus, decisive for morphological and microstructural features of films and nanostructures. Each of the initial formation stages has previously been well-investigated separately for the case of Volmer-Weber growth, but knowledge on how and to what extent each stage individually and all together affect the microstructural evolution is still lacking. Here we address this question using growth of Ag on SiO2 from pulsed vapour fluxes as a case study. By combining in situ growth monitoring, ex situ imaging and growth simulations we systematically study the growth evolution all the way from nucleation to formation of a continuous film and establish the effect of the vapour flux time domain on the scaling behaviour of characteristic growth transitions (elongation transition, percolation and continuous film formation). Our data reveal a pulsing frequency dependence for the characteristic film growth transitions, where the nominal transition thickness decreases with increasing pulsing frequency up to a certain value after which a steady-state behaviour is observed. The scaling behaviour is shown to result from differences in island sizes and densities, as dictated by the initial film formation stages. These differences are determined solely by the interplay between the characteristics of the vapour flux and time required for island coalescence to be completed. In particular, our data provide evidence that the steady-state scaling regime of the characteristic growth transitions is caused by island growth that hinders coalescence from being completed, leading to a coalescence-free growth regime.

    National Category
    Physical Sciences
    Identifiers
    urn:nbn:se:liu:diva-103920 (URN)10.1063/1.4890522 (DOI)000340710700078 ()
    Available from: 2014-02-03 Created: 2014-02-03 Last updated: 2018-01-11
    3. Tilt of the columnar microstructure in off-normally deposited thin films using highly ionized vapor fluxes
    Open this publication in new window or tab >>Tilt of the columnar microstructure in off-normally deposited thin films using highly ionized vapor fluxes
    2013 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 113, no 17, p. 7 pages-Article in journal (Refereed) Published
    Abstract [en]

    The tilt of the columnar microstructure has been studied for Cu and Cr thin films grown off-normally using highly ionized vapor fluxes, generated by the deposition technique high power impulse magnetron sputtering. It is found that the relatively large column tilt (with respect to the substrate normal) observed for Cu films decreases as the ionization degree of the deposition flux increases. On the contrary, Cr columns are found to grow relatively close to the substrate normal and the column tilt is independent from the ionization degree of the vapor flux when films are deposited at room temperature. The Cr column tilt is only found to be influenced by the ionized fluxes when films are grown at elevated temperatures, suggesting that film morphology during the film nucleation stage is also important in affecting column tilt. A phenomenological model that accounts for the effect of atomic shadowing at different nucleation conditions is suggested to explain the results.

    Place, publisher, year, edition, pages
    American Institute of Physics (AIP), 2013
    National Category
    Engineering and Technology
    Identifiers
    urn:nbn:se:liu:diva-94608 (URN)10.1063/1.4804066 (DOI)000319292800398 ()
    Available from: 2013-06-27 Created: 2013-06-27 Last updated: 2017-12-06Bibliographically approved
    4. Double in-plane alignment in biaxially textured thin films
    Open this publication in new window or tab >>Double in-plane alignment in biaxially textured thin films
    2014 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 105, no 23, p. 233113-Article in journal (Refereed) Published
    Abstract [en]

    The scientific interest and technological relevance of biaxially textured polycrystalline thin films stem from their microstructure that resembles that of single crystals. To explain the origin and predict the type of biaxial texture in off-normally deposited films, Mahieu et al. have developed an analytical model [S. Mahieu et al., Thin Solid Films 515, 1229 (2006)]. For certain materials, this model predicts the occurrence of a double in-plane alignment, however, experimentally only a single in-plane alignment has been observed and the reason for this discrepancy is still unknown. The model calculates the resulting in-plane alignment by considering the growth of faceted grains with an out-of-plane orientation that corresponds to the predominant film out-of-plane texture. This approach overlooks the fact that in vapor condensation experiments where growth kinetics is limited and only surface diffusion is active, out-of-plane orientation selection is random during grain nucleation and happens only upon grain impingement. Here, we compile and implement an experiment that is consistent with the key assumptions set forth by the in-plane orientation selection model by Mahieu et al.; a Cr film is grown off-normally on a fiber textured Ti epilayer to pre-determine the out-of-plane orientation and only allow for competitive growth with respect to the in-plane alignment. Our results show unambiguously a biaxially textured Cr (110) film that possesses a double in-plane alignment, in agreement with predictions of the in-plane selection model. Thus, a long standing discrepancy in the literature is resolved, paving the way towards more accurate theoretical descriptions and hence knowledge-based control of microstructure evolution in biaxially textured thin films.

    Place, publisher, year, edition, pages
    American Institute of Physics (AIP), 2014
    National Category
    Physical Sciences
    Identifiers
    urn:nbn:se:liu:diva-113499 (URN)10.1063/1.4903932 (DOI)000346266000086 ()
    Note

    Funding Agencies|Linkoping University

    Available from: 2015-01-19 Created: 2015-01-19 Last updated: 2017-12-05
    5. Atomic arrangement in immiscible Ag-Cu alloys synthesized far-from-equilibrium
    Open this publication in new window or tab >>Atomic arrangement in immiscible Ag-Cu alloys synthesized far-from-equilibrium
    Show others...
    2016 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 110, p. 114-121Article in journal (Refereed) Published
    Abstract [en]

    Physical attributes of multicomponent materials of a given chemical composition are determined by atomic arrangement at property-relevant length scales. A potential route to access a vast array of atomic configurations for material property tuning is by synthesis of multicomponent thin films using vapor fluxes with their deposition pattern modulated in the sub-monolayer regime. However, the applicability of this route for creating new functional materials is impeded by the fact that a fundamental understanding of the combined effect of sub-monolayer flux modulation, kinetics and thermodynamics on atomic arrangement is not available in the literature. Here we present a research strategy and verify its viability for addressing the aforementioned gap in knowledge. This strategy encompasses thin film synthesis using a route that generates multi-atomic fluxes with sub-monolayer resolution and precision over a wide range of experimental conditions, deterministic growth simulations and nanoscale micro structural probes. Investigations are focused on structure formation within the archetype immiscible Ag-Cu binary system, revealing that atomic arrangement at different length scales is governed by the arrival pattern of the film forming species, in conjunction with diffusion of near-surface Ag atoms to encapsulate 3D Cu islands growing on 2D Ag layers. The knowledge generated and the methodology presented herein provides the scientific foundation for tailoring atomic arrangement and physical properties in a wide range of miscible and immiscible multinary systems. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

    Place, publisher, year, edition, pages
    PERGAMON-ELSEVIER SCIENCE LTD, 2016
    Keywords
    Ag-Cu thin films; MD simulations; Modulated vapor fluxes; Nonequilibrium synthesis; Immiscible alloys
    National Category
    Physical Sciences
    Identifiers
    urn:nbn:se:liu:diva-128722 (URN)10.1016/j.actamat.2016.03.023 (DOI)000374810400012 ()
    Note

    Funding Agencies|Linkoping University [Dnr-LiU-2015-01510]; Swedish Research Council [VR 621-2011-5312]; AForsk through the project "Towards Next Generation of Energy Saving Windows"

    Available from: 2016-06-01 Created: 2016-05-30 Last updated: 2019-06-28
    6. Structure formation in Ag-X (X = Au, Cu) alloys synthesized far-from-equilibrium
    Open this publication in new window or tab >>Structure formation in Ag-X (X = Au, Cu) alloys synthesized far-from-equilibrium
    Show others...
    2018 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 123, no 16Article in journal (Refereed) Published
    Abstract [en]

    We employ sub-monolayer, pulsed Ag and Au vapor fluxes, along with deterministic growth simulations, and nanoscale probes to study structure formation in miscible Ag-Au films synthesized under far-from-equilibrium conditions. Our results show that nanoscale atomic arrangement is primarily determined by roughness build up at the film growth front, whereby larger roughness leads to increased intermixing between Ag and Au. These findings suggest a different structure formation pathway as compared to the immiscible Ag-Cu system for which the present study, in combination with previously published data, reveals that no significant roughness is developed, and the local atomic structure is predominantly determined by the tendency of Ag and Cu to phase-separate.

    Place, publisher, year, edition, pages
    New York: A I P Publishing LLC, 2018
    National Category
    Inorganic Chemistry Other Physics Topics Atom and Molecular Physics and Optics Condensed Matter Physics Physical Chemistry
    Identifiers
    urn:nbn:se:liu:diva-147730 (URN)10.1063/1.5018907 (DOI)000431147200150 ()
    Note

    Funding agencies: Linkoping University via the "LiU Research Fellows Program"; Linkoping University via the "LiU Career Contract" [Dnr-LiU-2015-01510]; Swedish Research Council [VR-2011-5312, VR-2015-04630]

    Available from: 2018-05-08 Created: 2018-05-08 Last updated: 2019-06-28Bibliographically approved
  • 40.
    Elofsson, Viktor
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Nanoscale engineering. Linköping University, Faculty of Science & Engineering.
    Almyras, Georgios
    Linköping University, Department of Physics, Chemistry and Biology, Nanoscale engineering. Linköping University, Faculty of Science & Engineering.
    Lü, Bo
    Linköping University, Department of Physics, Chemistry and Biology, Nanoscale engineering. Linköping University, Faculty of Science & Engineering.
    Garbrecht, Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Boyd, Robert
    Linköping University, Department of Physics, Chemistry and Biology, Plasma and Coating Physics. Linköping University, Faculty of Science & Engineering.
    Sarakinos, Kostas
    Linköping University, Department of Physics, Chemistry and Biology, Nanoscale engineering. Linköping University, Faculty of Science & Engineering.
    Structure formation in Ag-X (X = Au, Cu) alloys synthesized far-from-equilibrium2018In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 123, no 16Article in journal (Refereed)
    Abstract [en]

    We employ sub-monolayer, pulsed Ag and Au vapor fluxes, along with deterministic growth simulations, and nanoscale probes to study structure formation in miscible Ag-Au films synthesized under far-from-equilibrium conditions. Our results show that nanoscale atomic arrangement is primarily determined by roughness build up at the film growth front, whereby larger roughness leads to increased intermixing between Ag and Au. These findings suggest a different structure formation pathway as compared to the immiscible Ag-Cu system for which the present study, in combination with previously published data, reveals that no significant roughness is developed, and the local atomic structure is predominantly determined by the tendency of Ag and Cu to phase-separate.

  • 41.
    Eriksson, Fredrik
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Ghafoor, Naureen
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Ostach, Daniel
    Helmholtz Zentrum Geesthacht, Germany.
    Schell, Norbert
    Helmholtz Zentrum Geesthacht, Germany.
    Birch, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Ion-assisted magnetron sputter deposition of B4C doped Ni/Ti multilayer mirrors2018In: ADVANCES IN X-RAY/EUV OPTICS AND COMPONENTS XIII, SPIE-INT SOC OPTICAL ENGINEERING , 2018, Vol. 10760, article id UNSP 1076006Conference paper (Refereed)
    Abstract [en]

    Ion-assisted magnetron sputter deposition have been used to deposit Ni/Ti multilayer neutron mirrors. Improved interface widths were obtained by using B4C doping, to eliminate nanocrystallites by amorphization, and a two-stage modulated ion assistance, to obtain abrupt and smooth interfaces. In situ high-energy wide angle X-ray scattering during multilayer depositions was used to monitor the microstructure evolution and to determine the most favourable growth conditions. Post growth X-ray reflectometry in combination with high resolution transmission electron microscopy confirmed the amorhization and revealed significant improvements in interface widths and reduction of kinetic roughening upon applying B4C doping and modulated ion assistance during growth. Significant improvement of neutron supermirror performance is predicted by employing this technique.

  • 42.
    Eskhult, Jonas
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Ulrich, Christian
    Linköping University, Department of Physics, Chemistry and Biology, Applied Physics . Linköping University, The Institute of Technology.
    Björefors, Fredrik
    Linköping University, Department of Physics, Chemistry and Biology, Sensor Science and Molecular Physics . Linköping University, The Institute of Technology.
    Nyholm, Leif
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Current oscillations during chronoamperometric and cyclic voltammetric measurements in alkaline Cu(II)-citrate solutions2008In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 53, no 5, p. 2188-2197Article in journal (Refereed)
    Abstract [en]

    It is demonstrated that current oscillations can be observed during chronoamperometric and cyclic voltammetric experiments in solutions containing 0.4 M CuSO4 and 1.2 M citrate at pH 11 and 50 °C. The oscillations, which are shown to originate from local variations in the pH, result in the deposition of nanostructured Cu and Cu2O materials. It is concluded that the current oscillations are analogous to the previously described potential oscillations obtained under controlled current conditions in alkaline Cu(II)-lactate, -tartrate and -citrate solutions. Rotating disk electrode results clearly show that the reduction of the Cu(II)-complexes is kinetically controlled and that the rate of the reduction increases with increasing pH and temperature. It is also shown that the presence of a cathodic peak on the anodic scan in the cyclic voltammograms can be used to identify the experimental conditions leading to the spontaneous current (or potential) oscillations. Electrochemical quartz crystal microbalance results indicate that the cathodic peak stems from an increased rate of the reduction of the Cu(II)-citrate complexes due to a rapid increase in the local pH. This causes Cu2O rather than Cu to be deposited which, however, results in a decrease in the local pH and a decreasing current. In situ ellipsometry data confirm that Cu2O deposition replaces that of Cu in the potential region of the cathodic peak. The present findings should facilitate syntheses of nanolayered materials based on spontaneous potential or current oscillations.

  • 43. Order onlineBuy this publication >>
    Fashandi, Hossein
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, Faculty of Science & Engineering.
    Novel Layered and 2D Materials for Functionality Enhancement of Contacts and Gas Sensors2016Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Chemical gas sensors are widely-used electronic devices for detecting or measuring the density levels of desired gas species. In this study, materials with established or potential applications for gas sensors are treated. For the case of high-temperature applications (≈ 600 °C), semiconductor-based gas sensors suffer from rapid oxidation of the metallic ohmic contacts, the same cause-of-failure as for the general case of high-temperature semiconductor electronics. 4H-SiC is an ideal semiconductor for high-temperature applications. Ti3SiC2 is a known ohmic contact to 4H-SiC with the known two-step synthesis process of post-annealing of pre-deposited Ti/Al multilayers or sputter-deposition of Ti3SiC2 films at > 900 °C. Here, sputter-deposition of Ti on 4H-SiC at > 900 °C is presented as a novel single-step method for the synthesis of Ti3SiC2 ohmic contacts, based on a concurrent reaction between sputter-deposited Ti and 4HSiC. Ti3SiC2, similar to any other known ohmic contact, degrade rapidly in high-temperature oxidizing ambient. To try to overcome this obstacle, noble metal diffusion into Ti3SiC2 has been s studied with the goal to retain ohmic properties of Ti3SiC2 and harnessing oxidation resistivity of noble metals. A novel exchange intercalation between Ti3SiC2 and Au is discovered which results in the almost complete exchange of Si with Au giving rise to novel Ti3AuC2 and Ti3Au2C2. Ti3IrC2 is also synthesized through exchange intercalation of Ir into Ti3Au2C2. All the aforementioned phases showed ohmic properties to 4H-SiC. This technique is also studied based on Ti2AlC and Ti3AlC2 resulting in the synthesis of novel Ti2Au2C and Ti3Au2C2, respectively. Using Ti3AuC2 and an Au/IrOx capping layer, an ohmic contact was manufactured, which maintained ohmic properties and showed no structural defects after 1000 h of aging at 600 °C air.

    Ti3SiC2 is a member of a large family of materials known as Mn+1AXn phases. While exchange reactions of Si (or Al) planes in Ti3SiC2 (Ti2AlC and Ti3AlC2) is presented here, a world-wide research already exists on chemical removal of the same atomic planes from different Mn+1AXn phases and the synthesis of Mn+1Xn sheets known as MXenes. I performed a theoretical study regarding simulation of electronic and structural properties of more than120 different possible MXene phases. The results show that some MXene phases, when terminated by particular gas species, turn into Dirac materials. That is, they possess massless Dirac fermions with different properties compared to graphene such as higher number of Dirac points at the Fermi level, giant spin orbit splitting, and preserved 2D-type electronic properties by extending the dimensionality. The general substantial change of the electronic properties of MXenes under different gas adsorption configurations stands out and can thus be harnessed for sensing applications.

    Growth of monolayer iron oxide on porous Pt sensing layers is another novel approach used in this study for applying the unique properties of 2D materials for gas sensors. A low temperature shift in CO oxidation characteristics is presented. The approach is similar to that previously reported using bulk single crystal Pt substrate, the latter being an unrealistic model for sensors and catalysts. Monolayer-coated Pt sensing layers were fabricated as the metal component of a metal oxide semiconductor (MOS) capacitor device, whereby the electrical response of the MOS device could be used to map out the catalytic properties of the sensing layer. The monolayer-coated Pt surface showed to be stable with retained improved catalytic properties for > 200 h. The MOS device measurements are here utilized as a handy method for in-situ monitoring of the surface chemical properties of the monolayer-coated Pt and the approach is highly functional for use and characterization of monolayer coatings of widely used sensingor catalytic layers.

    List of papers
    1. Single-step synthesis process of Ti3SiC2 ohmic contacts on 4H-SiC by sputter-deposition of Ti
    Open this publication in new window or tab >>Single-step synthesis process of Ti3SiC2 ohmic contacts on 4H-SiC by sputter-deposition of Ti
    Show others...
    2015 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 99, p. 53-56Article in journal (Refereed) Published
    Abstract [en]

    We report a single-step procedure for growth of ohmic Ti3SiC2 on 4H-SiC by sputter-deposition of Ti at 960 °C, based on the Ti–SiC solid-state reaction during deposition. X-ray diffraction and electron microscopy show the growth of interfacial Ti3SiC2. The as-deposited contacts are ohmic, in contrast to multistep processes with deposition followed by rapid thermal annealing. This procedure also offers the possibility of direct synthesis of oxygen-barrier capping layers before exposure to air, potentially improving contact stability in high-temperature and high-power devices.

    Place, publisher, year, edition, pages
    Elsevier, 2015
    Keywords
    Silicon carbide, MAX phase, Physical vapor deposition, High temperature
    National Category
    Physical Sciences
    Identifiers
    urn:nbn:se:liu:diva-113760 (URN)10.1016/j.scriptamat.2014.11.025 (DOI)000348881100014 ()
    Note

    We acknowledge the support from the VINN Excellence Center in research and innovation on Functional Nanoscale Materials (FunMat) by the Swedish Governmental Agency for Innovation Systems. P.E and J.L. also acknowledge support from the Swedish Foundation for Strategic Research through the Future Research Leaders 5 program and the Synergy Grant FUNCASE, Functional Carbides and Advanced Surface Engineering. In addition, we thank Dr. Hans Hogberg, Dr. Arni Sigurdur Ingason and Dr. Fredrik Eriksson for discussions and help with experiments.

    Available from: 2015-01-30 Created: 2015-01-30 Last updated: 2017-12-05Bibliographically approved
    2. Dirac points with giant spin-orbit splitting in the electronic structure of two-dimensional transition-metal carbides
    Open this publication in new window or tab >>Dirac points with giant spin-orbit splitting in the electronic structure of two-dimensional transition-metal carbides
    Show others...
    2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 15Article in journal (Refereed) Published
    Abstract [en]

    We investigated the structural and electrical properties of 2D MXene sheets by means of firstprinciples density functional theory (DFT) calculations. To describe the Kohn-Sham states, plane wave basis set and projector augmented wave method (PAW) were used as implemented in the Vienna ab initio Simulation Package (VASP). We applied PBE parameterization of the generalized gradient approximation of the exchange and correlation energy functional to account for many-body effects of the interacting electron system. Convergent sampling of the Brillouin-zone was achieved by a Γ-centered 15×15×1 grid. In order to model a single sheet of MXene we ensured at least 30 Å vacuum between the periodically repeated sheets. For the structural optimization 1×10−3 eV/Å force criteria was used. The relativistic spin-orbit coupling effects were also included in our simulations regarding band structure and density of states.

    Keywords
    Cone-point, MAX phase, MXene, Dirac fermion, Spin-orbit coupling
    National Category
    Physical Sciences
    Identifiers
    urn:nbn:se:liu:diva-113761 (URN)10.1103/PhysRevB.92.155142 (DOI)000363512700002 ()
    Available from: 2015-05-01 Created: 2015-01-30 Last updated: 2017-12-05Bibliographically approved
  • 44.
    Fashandi, Hossein
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, Faculty of Science & Engineering.
    Soldemo, Markus
    KTH Royal Institute Technology, Sweden.
    Weissenrieder, Jonas
    KTH Royal Institute Technology, Sweden.
    Gothelid, Mats
    KTH Royal Institute Technology, Sweden.
    Eriksson, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, Faculty of Science & Engineering.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lloyd Spetz, Anita
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, Faculty of Science & Engineering.
    Andersson, Mike
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, Faculty of Science & Engineering.
    Applicability of MOS structures in monitoring catalytic properties, as exemplified for monolayer-iron-oxide-coated porous platinum films2016In: Journal of Catalysis, ISSN 0021-9517, E-ISSN 1090-2694, Vol. 344, p. 583-590Article in journal (Refereed)
    Abstract [en]

    Metal Oxide Semiconductor (MOS) capacitor devices comprised of monolayer iron oxide-coated as well as non-coated polycrystalline Pt deposited on oxidized silicon carbide substrates have been fabricated and their usefulness as realistic model systems in catalyst studies development was evaluated. The CO oxidation characteristics of both iron oxide- and non-coated Pt catalysts were investigated using mass spectrometry, monitoring the carbon dioxide production rate for different combinations of carbon monoxide (CO) and oxygen concentrations at various temperatures. Additionally, the output capacitance of the MOS model catalysts was recorded for each individual CO oxidation activity. A low-temperature shift in CO oxidation characteristics for the monolayer-coated compared to the non-coated Pt catalysts was observed, similar to that previously reported for monolayer iron oxide grown on single-crystalline Pt substrates. A strong correlation between the output capacitance of the MOS structures and the CO oxidation characteristics was found for both monolayer- and non-coated model catalysts. Furthermore, the devices exhibit retained MOS electrical output and CO oxidation characteristics as well as an unaffected catalyst surface composition, as confirmed by photoelectron spectroscopy, even after 200 h of continuous model catalyst operation. In addition to the implications on practical applicability of monolayer iron oxide coating on widely used polycrystalline Pt films in real-world catalysts and sensors, the findings also point to new possibilities regarding the use of MOS model systems for in situ characterization, high throughput screening, and tailoring of e.g. catalyst- and fuel-cell-electrode materials for specific applications. (C) 2016 Elsevier Inc. All rights reserved.

  • 45.
    Filippov, Stanislav
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Stockholm Univ, Sweden.
    Grinderslev, Jakob B.
    Aarhus Univ, Denmark.
    Andersson, Mikael S.
    Chalmers Univ Technol, Sweden.
    Armstrong, Jeff
    Rutherford Appleton Lab, England.
    Karlsson, Maths
    Chalmers Univ Technol, Sweden.
    Jensen, Torben R.
    Aarhus Univ, Denmark.
    Klarbring, Johan
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Simak, Sergey
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Haussermann, Ulrich
    Stockholm Univ, Sweden.
    Analysis of Dihydrogen Bonding in Ammonium Borohydride2019In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 47, p. 28631-28639Article in journal (Refereed)
    Abstract [en]

    The structural and vibrational properties of ammonium borohydride, NH4BH4, have been examined by first-principles density functional theory (DFT) calculations and inelastic neutron scattering (INS). The H disordered crystal structure of NH4BH4 is composed of the tetrahedral complex ions NH4+ and BH4-, which are arranged as in the fcc NaCl structure and linked by intermolecular dihydrogen bonding. Upon cooling, the INS spectra revealed a structural transition between 45 and 40 K. The reversible transition occurs upon heating between 46 and 49 K. In the low-temperature form reorientational dynamics are frozen. The libration modes for BH4- and NH4+ are near 300 and 200 cm(-1), respectively. Upon entering the fcc high-temperature form, NH4+ ions attain fast reorientational dynamics, as indicated in the disappearance of the NH4+ libration band, whereas BH4- ions become significantly mobile only at temperatures above 100 K. The vibrational behavior of BH4- ions in NH4BH4 compares well to the heavier alkali metal borohydrides, NaBH4-CsBH4. DFT calculations revealed a nondirectional nature of the dihydrogen bonding in NH4BH4 with only weak tendency for long-range order. Different rotational configurations of complex ions appear quasi-degenerate, which is reminiscent of glasses.

    The full text will be freely available from 2020-11-04 07:42
  • 46.
    Filippov, Stanislav
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Stockholm Univ, Sweden.
    Klarbring, Johan
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Haussermann, Ulrich
    Stockholm Univ, Sweden.
    Simak, Sergey
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Temperature-induced phase transition and Li self-diffusion in Li2C2: A first-principles study2019In: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 3, no 2, article id 023602Article in journal (Refereed)
    Abstract [en]

    Lithium carbide, Li2C2, is a fascinating material that combines strong covalent and weak ionic bonding resulting in a wide range of unusual properties. The mechanism of its phase transition from the ground-state orthorhombic (Immm) to the high-temperature cubic (Fm (3) over barm) crystal structure is not well understood and here we elucidate it with help of first-principles calculations. We show that stabilization of the cubic phase is a result of a temperature-induced disorientation of the C-C dumbbells and their further thermal rotations. Due to these rotations rather large deviatoric stress, which is associated with the dumbbell alignment along one of the crystallographic axes, averages out making the cubic structure mechanically stable. At high temperature we observe a type-II superionic transition to a state of high Li self-diffusion involving collective ionic motion mediated by the formation of Frenkel pairs.

  • 47.
    Flemström, A.
    et al.
    Department of Inorganic, Structural and Physical Chemistry, Arrhenius Laboratory, Stockholm University, S-10691, Stockholm, Sweden.
    Hirsch, T. K.
    Department of Inorganic, Structural and Physical Chemistry, Arrhenius Laboratory, Stockholm University, S-10691, Stockholm, Sweden.
    Sehlstedt, L.
    Department of Inorganic, Structural and Physical Chemistry, Arrhenius Laboratory, Stockholm University, S-10691, Stockholm, Sweden.
    Lidin, S.
    Department of Inorganic, Structural and Physical Chemistry, Arrhenius Laboratory, Stockholm University, S-10691, Stockholm, Sweden.
    Ojamäe, L.
    Linköping University, Department of Physics, Chemistry and Biology, Physical Chemistry .
    Effects from hydrogen bonds on water structure in (H3O)2[Mo6Cl8X6yH2O X=Cl (y=7), Br (y=6), or I (y=6)2002In: Solid State Sciences, ISSN 1293-2558, E-ISSN 1873-3085, Vol. 4, no 8, p. 1017-1022Article in journal (Refereed)
    Abstract [en]

    The compounds (a) (H3O)2[Mo6Cl8Cl6]·7H2O, (b) (H3O)2[Mo6Cl8Br6]·6H2O and (c) (H3O)2[Mo6Cl8I6]·6H2O were synthesized from MoCl2 and the corresponding halide acid. The structures were determined by X-ray diffraction and refined in the monoclinic space groups, (a) C2/c and for (b) and (c) P21/a. The cell parameters were for (a), a=17.3607(2), b=9.1351(7), c=18.6300(2) Å and β=98.13(1)°, (b) a=17.4295(2), b=9.3803(10), c=9.3769(12) Å and β=101.04(1)° and (c) a=18.0083(10), b=9.7612(10), c=9.8139(12) Å and β=100.20(2)°. The positions of the hydrogen atoms were determined by theoretical energy optimization. The structures are compared with respect to the effect of hydrogen bonding on the water structure.

  • 48.
    Franco Gonzalez, Felipe
    et al.
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering. Autonomous Univ Madrid, Spain.
    Rolland, Nicolas
    Linköping University, Department of Science and Technology. Linköping University, Faculty of Science & Engineering.
    Zozoulenko, Igor
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Substrate-Dependent Morphology and Its Effect on Electrical Mobility of Doped Poly(3,4-ethylenedioxythiophene) (PEDOT) Thin Films2018In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 10, no 34, p. 29115-29126Article in journal (Refereed)
    Abstract [en]

    Deposition dynamics, crystallization, molecular packing, and electronic mobility of poly(3,4-ethylenedioxythiophene) (PEDOT) thin films are affected by the nature of the substrate. Computational microscopy has been carried out to reveal the morphology-substrate dependence for PEDOT thin films doped with molecular tosylate deposited on different substrates including graphite, Si3N4, silicon, and amorphous SiO2. It is shown that the substrate is instrumental in formation of the lamellar structure. PEDOT films on the ordered substrates (graphite, Si3N4, and silicon) exhibit preferential face-on orientation, with graphite showing the most ordered and pronounced face-on packing. In contrast, PEDOT on amorphous SiO2 exhibits the dominant edge-on orientation, except in the dry state where both packings are equally presented. The role of water and the porosity of the substrate in formation of the edge-on structure on SiO2 is outlined. On the basis of the calculated morphology, the multiscale calculations of the electronic transport and percolative analysis are performed outlining how the character of the substrate affects the electron mobility. It is demonstrated that good crystallinity (PEDOT on graphite substrate) and high content of edge-on (PEDOT on SiO2 substrate) are not enough to achieve the highest electrical in-plane mobility. Instead, the least ordered material with lower degree of the edge-on content (PEDOT on silicon substrate) provides the highest mobility because it exhibits an efficient network of pi-pi stacked chain extending throughout the entire sample.

  • 49.
    Fritton, Massimo
    et al.
    Deutsch Museum, Germany; Tech Univ Munich, Germany.
    Otte, Katrin
    Bavarian Acad Sci and Humanities, Germany.
    Björk, Jonas
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Biswas, Pronay Kumar
    Univ Siegen, Germany.
    Heckl, Wolfgang M.
    Deutsch Museum, Germany; Tech Univ Munich, Germany.
    Schmittel, Michael
    Univ Siegen, Germany.
    Lackinger, Markus
    Deutsch Museum, Germany; Tech Univ Munich, Germany.
    The influence of ortho-methyl substitution in organometallic self-assembly - a comparative study on Cu(111) vs. Ag(111)2018In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 54, no 70, p. 9745-9748Article in journal (Refereed)
    Abstract [en]

    Metal surface-induced dehalogenation of precursors is known to initiate self-assembly of organometallic networks, where tectons are connected via carbon-metal-carbon (C-M-C) bonds. Even though reversibility of the C-M-C bonds facilitates structural equilibration, defects associated with highly bent organometallic linkages are still commonly observed. By introducing a steric hindrance to reduce the C-M-C bond angle flexibility, we find well ordered organometallic networks of an ortho-methyl substituted 1,3,5-tris(p-bromophenyl)-benzene analogue on Cu(111) after room-temperature (RT) deposition and on Ag(111) after annealing.

  • 50.
    Ghafoor, Naureen
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Eriksson, Fredrik
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Andrew, Aquila
    SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California, USA.
    Gullikson, Eric
    Center for X-Ray Optics, Lawrence Berkeley National Lab, Berkeley, California, USA.
    Franz, Schäfers
    Institute for Nanometre Optics and Technology Helmholtz Zentrum Berlin für Materialien und Energie, Albert-Einstein-Str. 15, Berlin, Germany.
    Greczynski, Grzegorz
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Birch, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Impact of B4C co-sputtering on structure and optical performance of Cr/Sc multilayer X-ray mirrors2017In: Optics Express, ISSN 1094-4087, E-ISSN 1094-4087, Vol. 25, no 15, p. 18274-18287Article in journal (Refereed)
    Abstract [en]

    The influence of B4C incorporation during magnetron sputter deposition of Cr/Sc multilayers intended for soft X-ray reflective optics is investigated. Chemical analysis suggests formation of metal: boride and carbide bonds which stabilize an amorphous layer structure, resulting in smoother interfaces and an increased reflectivity. A near-normal incidence reflectivity of 11.7%, corresponding to a 67% increase, is achieved at λ = 3.11 nm upon adding 23 at.% (B + C). The advantage is significant for the multilayer periods larger than 1.8 nm, where amorphization results in smaller interface widths, for example, giving 36% reflectance and 99.89% degree of polarization near Brewster angle for a multilayer polarizer. The modulated ion-energy-assistance during the growth is considered vital to avoid intermixing during the interface formation even when B + C are added.

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