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  • 1.
    Andersson, Mike
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Sensor and Actuator Systems. Linköping University, Faculty of Science & Engineering. University of Oulu, Finland.
    Möller, Peter
    Linköping University, Department of Physics, Chemistry and Biology, Sensor and Actuator Systems. Linköping University, Faculty of Science & Engineering.
    Fashandi, Hossein
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Eriksson, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Sensor and Actuator Systems. Linköping University, Faculty of Science & Engineering.
    Puglisi, Donatella
    Linköping University, Department of Physics, Chemistry and Biology, Sensor and Actuator Systems. Linköping University, Faculty of Science & Engineering.
    Huotari, J.
    University of Oulu, Finland.
    Puustinen, J.
    University of Oulu, Finland.
    Lappalainen, J.
    University of Oulu, Finland.
    Lloyd Spetz, Anita
    Linköping University, Department of Physics, Chemistry and Biology, Sensor and Actuator Systems. Linköping University, Faculty of Science & Engineering. University of Oulu, Finland.
    Field Effect Based Gas Sensors, from Basic Mechanisms to the Latest Commercial Device Designs2016In: SENSORS AND ELECTRONIC INSTRUMENTATION ADVANCES (SEIA), INT FREQUENCY SENSOR ASSOC-IFSA , 2016, p. 19-21Conference paper (Refereed)
    Abstract [en]

    This contribution treats the latest developments in the understanding of basic principles regarding device design, transduction mechanisms, gas-materials-interactions, and materials processing for the tailored design and fabrication of SiC FET gas sensor devices, mainly intended as products for the automotive sector.

  • 2.
    Eriksson, Jens
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Puglisi, Donatella
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Fashandi, Hossein
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Yakimova, Rositsa
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Lloyd Spetz, Anita
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Gas sensing with epitaxial graphene on silicon carbide: performance tuning for air quality control2014In: Proc. E-MRS 2014, Lille, France, May 26-30, 2014Conference paper (Refereed)
  • 3.
    Fashandi, Hossein
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Functional Nanostructures for Gas Sensors2015Licentiate thesis, comprehensive summary (Other academic)
    Abstract [en]

    This research focuses on three main topics within the aims of FUNMAT, which are:

    1. Ohmic contacts to high-temperature chemical gas sensors.
    2. Studies of catalytic monolayers on active gate metal in SiC-based gas sensors.
    3. Investigating potential sensing properties of the nanoscale material MXene.

    Within the first research topic, we study the growth of Ohmic contacts to 4H-SiC for high temperature and corrosive environment applications, being a need in chemical gas sensors e.g. for automotive industry. For this purpose, common commercially-synthesized contacts are not suitable, due to either the presence of low-melting point elements or rapid oxidation. Improving the previously reported growth methods, designing durable oxygen-barrier capping layers, and synthesizing new contact-materials are our main focuses.

    For the second research topic, we investigate the improvement of the sensing performance of platinum-based sensing layers in silicon carbide field-effect gas sensors, which have many industrial applications. This project started with modification of field-effect-based metal oxide semiconductor CO sensors by the synthesis of one monolayer iron oxide on the platinum sensing layers of the sensors. Monolayer metal oxides have been reported to enhance the catalytic properties of platinum which is a promising result to be used in improving the performance of gas sensors.

    And finally, the third research topic covers studies of newly synthesized materials to be explored for any potential sensing property. Our focus is on metal carbide nano-sheets known as MXene phases and to study their  gas adsorption properties. Due to several uninvestigated features of newly synthesized materials, ab.initio. theoretical studies are of importance.

    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
    3. Monolayer iron oxide grown on porous platinum sensing layers of carbon monoxide sensors
    Open this publication in new window or tab >>Monolayer iron oxide grown on porous platinum sensing layers of carbon monoxide sensors
    Show others...
    2015 (English)Manuscript (preprint) (Other academic)
    Abstract [en]

    Mono-layer iron oxide has been deposited through e-beam evaporation on a silica supported poly-crystalline platinum (Pt) model catalyst and its CO oxidation characteristics obtained from mass spectrometry measurements under various CO and O2 concentrations (ranging from 100 to 900 ppm and 3 to 7 %, respectively) as well as at different temperatures (ranging from 130 to 220 °C) and compared to the CO oxidation on corresponding non-coated Pt samples. Fabricating the model system as a Metal Oxide Semiconductor (MOS) structure from 4H-SiC with a top layer of SiO2 (as the support material) and a thin, discontinuous polycrystalline Pt film as the metal (the active catalyst material) also provided the possibility to investigate whether changes in catalyst surface conditions could be electronically monitored through the changes in capacitance they induce across the MOS structure.

    A low-temperature shift in the activity to CO oxidation for the iron oxide modified compared to bare Pt catalysts similar to what has previously been reported on single-crystalline Pt was found also for the near-realistic MOS model catalyst. This low-temperature shift was furthermore reflected in the electrical measurements, strongly indicating a correlation between the MOS capacitance and the CO oxidation characteristics, both in the case of iron oxide coated and non-coated Pt samples. By monitoring the MOS capacitance during more than 200 hours of continuous operation and analyzing the iron oxide coated samples by photo electron spectroscopy it could also be concluded that the iron oxide coated model catalyst seemingly retains its CO oxidation characteristics and chemical/compositional integrity over time. These findings might not only point to the applicability of iron oxide modified Pt in practical applications but may also open up new possibilities regarding the utilization of MOS model systems in studying and understanding as well as tailor CO oxidation (and other) catalysts and/or gas sensors for specific applications.

    Keywords
    Silicon carbide, MAX phase, Physical vapor deposition, High temperature
    National Category
    Physical Sciences
    Identifiers
    urn:nbn:se:liu:diva-113762 (URN)
    Available from: 2015-01-30 Created: 2015-01-30 Last updated: 2015-01-30Bibliographically approved
  • 4.
    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
  • 5.
    Fashandi, Hossein
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Andersson, Mike
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Eriksson, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Smedfors, K.
    School of Information and Communication Technology, KTH, Stockholm, Sweden.
    Zetterling, C. -M
    School of Information and Communication Technology, KTH, Stockholm, Sweden.
    Lloyd Spetz, Anita
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Single-step synthesis process of Ti3SiC2 ohmic contacts on 4H-SiC by sputter-deposition of Ti2015In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 99, p. 53-56Article in journal (Refereed)
    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.

  • 6.
    Fashandi, Hossein
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Dahlqvist, Martin
    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.
    Palisaitis, Justinas
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film 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.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical 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.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. 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.
    Lloyd Spetz, Anita
    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.
    Synthesis of Ti3AuC2, Ti3Au2C2 and Ti3IrC2 by noble metal substitution reaction in Ti3SiC2 for high-temperature-stable Ohmic contacts to SiC2017In: Nature Materials, ISSN 1476-1122, E-ISSN 1476-4660, Vol. 16, no 8, p. 814-818Article in journal (Refereed)
    Abstract [en]

    The large class of layered ceramics encompasses both van der Waals (vdW) and non-vdW solids. While intercalation of noble metals in vdW solids is known, formation of compounds by incorporation of noble-metal layers in non-vdW layered solids is largely unexplored. Here, we show formation of Ti3AuC2 and Ti3Au2C2 phases with up to 31% lattice swelling by a substitutional solid-state reaction of Au into Ti3SiC2 single-crystal thin films with simultaneous out-diffusion of Si. Ti3IrC2 is subsequently produced by a substitution reaction of Ir for Au in Ti3Au2C2. These phases form Ohmic electrical contacts to SiC and remain stable after 1,000 h of ageing at 600 degrees C in air. The present results, by combined analytical electron microscopy and ab initio calculations, open avenues for processing of noble-metal-containing layered ceramics that have not been synthesized from elemental sources, along with tunable properties such as stable electrical contacts for high-temperature power electronics or gas sensors.

  • 7.
    Fashandi, Hossein
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Eriksson, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Soldemo, Markus
    Royal Institute of Technology (KTH).
    Weissenrieder, Jonas
    Royal Institute of Technology (KTH), Stockholm.
    Lloyd Spetz, Anita
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Andersson, Mike
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    The effect to gas response of monolayer iron oxide film grown on platinum-based sensing layers2014In: Proc of IMCS 2014, Buenos Aires, Argentine, March 17-19, MPS-T1-21, 2014Conference paper (Refereed)
  • 8.
    Fashandi, Hossein
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Ivády, Viktor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology. Wigner Research Centre for Physics, Hungarian Academy of Sciences, Budapest, Hungary.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Lloyd Spetz, Anita
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Katsnelson, Mikhail I.
    Radboud University of Nijmegen, Institute for Molecules and Materials, Nijmegen, The Netherlands / Dept. of Theoretical Physics and Applied Mathematics, Ural Federal University, Russia.
    Abrikosov, Igor A.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology. School of Information and Communication Technology, KTH, Stockholm, Sweden.
    Dirac points with giant spin-orbit splitting in the electronic structure of two-dimensional transition-metal carbides2015In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, no 15Article in journal (Refereed)
    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.

  • 9.
    Fashandi, Hossein
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lai, Chung-Chuan
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Dahlqvist, Martin
    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.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. 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.
    Andersson, Mike
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. 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.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Ti2Au2C and Ti3Au2C2 formed by solid state reaction of gold with Ti2AlC and Ti3AlC22017In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 53, no 69, p. 9554-9557Article in journal (Refereed)
    Abstract [en]

    Incorporation of layers of noble metals in non-van der Waals layered materials may be used to form novel layered compounds. Recently, we demonstrated a high-temperature-induced exchange process of Au with Si in the layered phase Ti3SiC2, resulting in the formation of Ti3AuC2 and Ti3Au2C2. Here, we generalize this technique showing that Au/Ti2AlC and Au/Ti3AlC2 undergo an exchange reaction at 650 [degree]C to form Ti2Au2C and Ti3Au2C2 and determine their structures by electron microscopy, X-ray diffraction, and ab initio calculations. These results imply that noble-metal-containing layered phases should be possible to synthesize in many systems. The metal to be introduced should be inert to the transition-metal carbide layers, and exhibit negative heat of mixing with the initial A element in a liquid phase or two-phase liquid/solid region at the annealing temperature.

  • 10.
    Fashandi, Hossein
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Soldemo, M.
    KTH Royal Institute of Technology, Material Physics, Kista, Sweden.
    Weissenrieder, J.
    KTH Royal Institute of Technology, Material Physics, Kista, Sweden.
    Götelid, M.
    KTH Royal Institute of Technology, Material Physics, Kista, Sweden.
    Eriksson, Johan
    Linköping University, Department of Physics, Chemistry and Biology, Surface and Semiconductor Physics. Linköping University, The Institute of Technology.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Lloyd Spetz, Anita
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Andersson, Mike
    Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, The Institute of Technology.
    Monolayer iron oxide grown on porous platinum sensing layers of carbon monoxide sensors2015Manuscript (preprint) (Other academic)
    Abstract [en]

    Mono-layer iron oxide has been deposited through e-beam evaporation on a silica supported poly-crystalline platinum (Pt) model catalyst and its CO oxidation characteristics obtained from mass spectrometry measurements under various CO and O2 concentrations (ranging from 100 to 900 ppm and 3 to 7 %, respectively) as well as at different temperatures (ranging from 130 to 220 °C) and compared to the CO oxidation on corresponding non-coated Pt samples. Fabricating the model system as a Metal Oxide Semiconductor (MOS) structure from 4H-SiC with a top layer of SiO2 (as the support material) and a thin, discontinuous polycrystalline Pt film as the metal (the active catalyst material) also provided the possibility to investigate whether changes in catalyst surface conditions could be electronically monitored through the changes in capacitance they induce across the MOS structure.

    A low-temperature shift in the activity to CO oxidation for the iron oxide modified compared to bare Pt catalysts similar to what has previously been reported on single-crystalline Pt was found also for the near-realistic MOS model catalyst. This low-temperature shift was furthermore reflected in the electrical measurements, strongly indicating a correlation between the MOS capacitance and the CO oxidation characteristics, both in the case of iron oxide coated and non-coated Pt samples. By monitoring the MOS capacitance during more than 200 hours of continuous operation and analyzing the iron oxide coated samples by photo electron spectroscopy it could also be concluded that the iron oxide coated model catalyst seemingly retains its CO oxidation characteristics and chemical/compositional integrity over time. These findings might not only point to the applicability of iron oxide modified Pt in practical applications but may also open up new possibilities regarding the utilization of MOS model systems in studying and understanding as well as tailor CO oxidation (and other) catalysts and/or gas sensors for specific applications.

  • 11.
    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.

  • 12.
    Lai, Chung-Chuan
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Fashandi, Hossein
    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.
    Palisaitis, Justinas
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Persson, Per O A
    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.
    Eklund, Per
    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.
    Phase formation of nanolaminated Mo2AuC and Mo-2(Au1-xGax)(2)C by a substitutional reaction within Au-capped Mo2GaC and Mo2Ga2C thin films2017In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 9, no 45, p. 17681-17687Article in journal (Refereed)
    Abstract [en]

    Au-containing nanolaminated carbides Mo2AuC and Mo-2(Au1-xGax)(2)C were synthesized by a thermally induced substitutional reaction in Mo2GaC and Mo2Ga2C, respectively. The Au substitution of the Ga layers in the structures was observed using cross-sectional high-resolution scanning transmission electron microscopy. Expansion of c lattice parameters was also observed in the Au-containing phases compared to the original phases. Energy dispersive spectroscopy detected residual Ga in Au-substituted layers of both phases with a peculiar Ga in-plane ordering for Au : Ga = 9 : 1 ratio along the Au-Ga layers in Mo-2(Au1-xGax)(2)C. These results indicate a generalization of the Au substitution reaction for the A elements in MAX phases.

  • 13.
    Lai, Chung-Chuan
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Tao, Quanzheng
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Fashandi, Hossein
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Wiedwald, Ulf
    Univ Duisburg Essen, Germany; Natl Univ Sci and Technol MISIS, Russia.
    Salikhov, Ruslan
    Univ Duisburg Essen, Germany.
    Farle, Michael
    Univ Duisburg Essen, Germany; Immanuel Kant Balt Fed Univ, Russia.
    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.
    Eklund, Per
    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.
    Magnetic properties and structural characterization of layered (Cr0.5Mn0.5)(2)AuC synthesized by thermally induced substitutional reaction in (Cr0.5Mn0.5)(2)GaC2018In: APL MATERIALS, ISSN 2166-532X, Vol. 6, no 2, article id 026104Article in journal (Refereed)
    Abstract [en]

    The magnetic properties of the new phase (Cr0.5Mn0.5)(2)AuC are compared to the known MAX-phase (Cr0.5Mn0.5)(2)GaC, where the former was synthesized by thermally induced substitution reaction of Au for Ga in (Cr0.5Mn0.5)(2)GaC. The reaction introduced a lattice expansion of similar to 3% along the c-axis, an enhancement of the coercive field from 30 mT to 140 mT, and a reduction of the Curie temperature and the saturation magnetization. Still, (Cr0.5Mn0.5)(2)AuC displays similar features in the magnetic field-and temperature-dependent magnetization curves as previously reported magnetic MAX phases, e.g., (Cr0.5Mn0.5)(2)GaC and (Mo0.5Mn0.5)(2)GaC. Thework suggests a pathway for tuning the magnetic properties of MAX phases. (c) 2018 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license.

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