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  • 51.
    Näslund, Lars-Åke
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Sánchez-Sánchez, Carlos M.
    University of Alicante, Spain .
    Ingason, Arni Sigurdur
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Bäckström, Joakim
    Permascand AB, Ljungaverk, Sweden.
    Herrero, Enrique
    University of Alicante, Spain .
    Rosén, Johanna
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Holmin, Susanne
    Permascand AB, Ljungaverk, Sweden.
    The Role of TiO2 Doping on RuO2-Coated Electrodes for the Water Oxidation Reaction2013Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, nr 12, s. 6126-6135Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Electrochemical water splitting into H-2 and O-2 presents a significant and challenging energy loss due to the high overpotential required at the anode. Today, in industrially relevant applications, dimensionally stable anodes (DSA) based on the electrocatalytic active RuO2 are conventionally utilized. To enhance the resistance against corrosion, incorporation of TiO2 in the RuO2-coated electrodes is widely employed. In the present work we have used scanning electrochemical microscopy (SECM) to demonstrate that TiO2-doped RuO2-coated electrodes, in addition to being more durable, also show an electrocatalytic activity that is, on average, 13% higher as compared to the pure RuO2-coated electrodes. We also demonstrate that cracks in the pure RuO2 coating are the most active zones, probably because Ti from the Ti support has diffused into the first applied layer of the RuO2 coating. To reveal the nature of this enhanced activity for water oxidation displayed on TiO2-doped RuO2 electrodes, we have employed X-ray photoelectron spectroscopy (XPS) for material characterization. The results show that the electrocatalytic activity enhancement displayed on the mixed (Ru1-x:Ti-x)O-2 coating is promoted through a charge transfer from the RuO2 to the TiO2, which provides new and more reactive sites designated as activated RuO2 delta+.

  • 52.
    Oliveira, M. I. A.
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska högskolan. University of Federal Bahia, Brazil .
    Rivelino, R.
    University of Federal Bahia, Brazil .
    de Brito Mota, F.
    University of Federal Bahia, Brazil .
    Gueorguiev, Gueorgui Kostov
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Optical Properties and Quasiparticle Band Gaps of Transition-Metal Atoms Encapsulated by Silicon Cages2014Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, nr 10, s. 5501-5509Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Semiconductors assembled upon nanotemplates consisting of metal-encapsulating Si cage clusters (M@Si-n) have been proposed as prospective materials for nanodevices. To make an accurate and systematic prediction of the optical properties of such M@Si-n clusters, which represent a new type of metal silicon hybrid material for components in nanoelectronics, we have performed first-principles calculations of the electronic properties and quasiparticle band gaps for a variety of M@Si-12 (M Ti, Cr, Zr, Mo, Ru, Pd, Hf, and Os) and M@Si-16 (M = Ti, Zr, and Hf) clusters. At first stage, the electronic structure calculations have been performed within plane-wave density functional theory in order to predict equilibrium geometries, polarizabilities, and optical absorption spectra of these endohedral cagelike clusters. The quasiparticle calculations were performed within the GW approximation, which predict that all of these systems are semiconductors exhibiting large band gaps. The present results have demonstrated that the independent-particle absorption spectra of M@Si-n, calculated within the local density or generalized gradient approximations to density functional theory, are dramatically influenced by many-body effects. On average, the quasiparticle band gaps were significantly increased, in comparison with the independent-particle gaps, giving values in the 2.45-5.64 eV range. Consequently, the inclusion of many-body effects in the electron electron interaction, and going beyond the mean-field approximation of independent particles, might be essential to realistically describe the optical spectra of isolated M@Si-n clusters, as well as their cluster-assembled materials.

    Fulltekst (pdf)
    fulltext
  • 53.
    Oliveira, Micael J. T.
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska högskolan. University of Coimbra, Portugal.
    Medeiros, Paulo V. C.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Beräkningsfysik. Linköpings universitet, Tekniska högskolan.
    Sousa, Jose R. F.
    University of Coimbra, Portugal .
    Nogueira, Fernando
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska högskolan. University of Coimbra, Portugal.
    Gueorguiev, Gueorgui Kostov
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Optical and Magnetic Excitations of Metal-Encapsulating Si Cages: A Systematic Study by Time-Dependent Density Functional Theory2014Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, nr 21, s. 11377-11384Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A systematic study of the optical and magnetic excitations of 12 MSi12 and four MSi10 transition metal encapsulating Si cages has been carried out by employing real time time-dependent density functional theory. Criteria for the choice of transition metals (M) are clusters stability, synthesizability, and diversity. It was found that both the optical absorption and the spin-susceptibility spectra are mainly determined by, in decreasing order of importance, (1) the cage shape, (2) the group in the Periodic Table to which M belongs, and (3) the period of M in the Periodic Table. Cages with similar structures and metal species that are close to each other in the Periodic Table possess spectra sharing many similarities; for example, the optical absorption spectra of the MSi12 (M = V, Nb, Ta, Cr, Mo, and W), which are highly symmetric and belong to groups 4 and 5 of the Periodic Table, all share a very distinctive peak at around 4 eV. In all cases, although some of the observed transitions are located at the Si skeleton of the cages, the transition metal species is always significant for the optical absorption and the spin-susceptibility spectra. Our results provide fingerprint data for identification of gas-phase MSi12 and MSi10 by optical absorption spectroscopy.

  • 54.
    Olovsson, Weine
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Alling, Björn
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten. Max-Planck-Institut für Eisenforschung GmbH, D-402 37 Düsseldorf, Germany.
    Magnuson, Martin
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Structure and Bonding in Amorphous Cr1−xCx Nanocomposite Thin Films: X‐ray Absorption Spectra and First-Principles Calculations2016Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, nr 23, s. 12890-12899Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The local structure and chemical bonding in two-phase amorphous Cr1−xCx nanocomposite thin films are investigated by Cr K-edge (1s) X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies in comparison to theory. By utilizing the computationally efficient stochastic quenching (SQ) technique, we reveal the complexity of different Cr-sites in the transition metal carbides, highlighting the need for large scale averaging to obtain theoretical XANES and EXAFS spectra for comparison with measurements. As shown in this work, it is advantageous to use ab initio theory as an assessment to correctly model and fit experimental spectra and investigate the trends of bond lengths and coordination numbers in complex amorphous materials. With sufficient total carbon content (≥30 at. %), we find that the short-range coordination in the amorphous carbide phase exhibit similarities to that of a Cr7C3 ± y structure, while excessive carbons assemble in the amorphous carbon phase.

    Fulltekst (pdf)
    fulltext
  • 55.
    Olovsson, Weine
    et al.
    Linköpings universitet, Nationellt superdatorcentrum (NSC). Linköpings universitet, Tekniska fakulteten.
    Mizoguchi, Teruyasu
    Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan.
    Magnuson, Martin
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Kontur, Stefan
    Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin, Germany.
    Hellman, Olle
    Department of Physics, Boston College, Chestnut Hill, Massachusetts 02467, United States / Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, United States.
    Tanaka, Isao
    Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan.
    Draxl, Claudia
    Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin, Germany / European Theoretical Spectroscopy Facility (ETSF.
    Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials2019Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, nr 15, s. 9688-9692Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    With the examples of the C K-edge in graphite and the B K-edge in hexagonal boron nitride, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in two-dimensional layered materials. Theoretical XANES spectra are obtained by solving the Bethe–Salpeter equation of many-body perturbation theory, including excitonic effects through the correlated motion of the core hole and excited electron. We show that accounting for zero-point motion is important for the interpretation and understanding of the measured X-ray absorption fine structure in both materials, in particular for describing the σ*-peak structure.

    Fulltekst (pdf)
    Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials
  • 56.
    Petoral, Rodrigo M
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Söderlind, Fredrik
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska högskolan.
    Klasson, Anna
    Linköpings universitet, Centrum för medicinsk bildvetenskap och visualisering, CMIV. Linköpings universitet, Institutionen för medicin och hälsa, Medicinsk radiologi. Linköpings universitet, Hälsouniversitetet. Östergötlands Läns Landsting, Bildmedicinskt centrum, Röntgenkliniken i Linköping.
    Suska, Anke
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tillämpad Fysik. Linköpings universitet, Tekniska fakulteten.
    Fortin, Marc-André
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Abrikossova, Natalia
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Selegard, Linnea
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Sensorvetenskap och Molekylfysik. Linköpings universitet, Tekniska högskolan.
    Käll, Per-Olov
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Fysikalisk Kemi. Linköpings universitet, Tekniska högskolan.
    Engström, Maria
    Linköpings universitet, Centrum för medicinsk bildvetenskap och visualisering, CMIV. Linköpings universitet, Institutionen för medicin och hälsa, Medicinsk radiologi. Linköpings universitet, Hälsouniversitetet. Östergötlands Läns Landsting, Bildmedicinskt centrum, Röntgenkliniken i Linköping.
    Uvdal, Kajsa
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Synthesis and Characterization of Tb3+-Doped Gd2O3 Nanocrystals: A Bifunctional Material with Combined Fluorescent Labeling and MRI Contrast Agent Properties2009Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 113, nr 17, s. 6913-6920Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Ultrasmall gadolinium oxide nanoparticles doped with terbium ions were synthesized by the polyol route and characterized as a potentially bifunctional material with both fluorescent and magnetic contrast agent properties. The structural, optical, and magnetic properties of the organic-acid-capped and PEGylated Gd2O3:Tb3+ nanocrystals were studied by HR-TEM, XPS, EDX, IR, PL, and SQUID. The luminescent/fluorescent property of the particles is attributable to the Tb3+ ion located on the crystal lattice of the Gd2O3 host. The paramagnetic behavior of the particles is discussed. Pilot studies investigating the capability of the nanoparticles for fluorescent labeling of living cells and as a MRI contrast agent were also performed. Cells of two cell lines (THP-1 cells and fibroblasts) were incubated with the particles, and intracellular particle distribution was visualized by confocal microscopy. The MRI relaxivity of the PEGylated nanoparticles in water at low Gd concentration was assessed showing a higher T-1 relaxation rate compared to conventional Gd-DTPA chelates and comparable to that of undoped Gd2O3 nanoparticles.

  • 57.
    Puttisong, Yuttapoom
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Ytors Fysik och Kemi. Linköpings universitet, Tekniska fakulteten.
    Xia, Yuxin
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Biomolekylär och Organisk Elektronik. Linköpings universitet, Tekniska fakulteten.
    Chen, X.
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten.
    Gao, Feng
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Biomolekylär och Organisk Elektronik. Linköpings universitet, Tekniska fakulteten.
    Buyanova, Irina
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Ytors Fysik och Kemi. Linköpings universitet, Tekniska fakulteten.
    Inganäs, Olle
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Biomolekylär och Organisk Elektronik. Linköpings universitet, Tekniska fakulteten.
    Chen, Weimin
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Ytors Fysik och Kemi. Linköpings universitet, Tekniska fakulteten.
    Charge Generation via Relaxed Charge-Transfer States in Organic Photovoltaics by an Energy-Disorder-Driven Entropy Gain2018Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, nr 24, s. 12640-12646Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In organic photovoltaics, efficient charge generation relies on our ability to convert excitons into free charges. Efficient charge separation from "energetic excitons" has been understood to be governed by delocalization effects promoted by molecular aggregation. A remaining puzzle is, however, the mechanism underlying charge generation via relaxed interfacial charge-transfer (CT) excitons that also exhibit an internal quantum efficiency close to unity. Here, we provide evidence for efficient charge generation via CT state absorption over a temperature range of 50-300 K, despite an intrinsically strong Coulomb binding energy of about 400 meV that cannot be modified by fullerene aggregation. We explain our observation by entropy-driven charge separation, with a key contribution from energy disorder. The energy disorder reduces the charge generation barrier by substantially gaining the entropy as electron hole distance increases, resulting in efficient CT exciton dissociation. Our results underline an emerging consideration of energy disorder in thermodynamic stability of charge pairs and highlight the energy disorder as a dominant factor for generating charges via the CT state. A discussion for a trade-off in harvesting charges from relaxed CT excitons is also provided.

  • 58.
    Robin, Abel
    et al.
    University of Liverpool, UK.
    Marnell, Lisa
    University of Liverpool, UK.
    Björk, Jonas
    University of Liverpool, UK.
    Dyer, Matthew S.
    University of Liverpool, UK.
    Bermudez, Phaedra Silva
    University of Liverpool, UK.
    Haq, Sam
    University of Liverpool, UK.
    Barrett, Steve
    University of Liverpool, UK.
    Persson, Mats
    University of Liverpool, UK.
    Minoia, Andrea
    University of Mons-Hainaut/Materia Nova, Mons, Belgium.
    Lazzorini, Roberto
    University of Mons-Hainaut/Materia Nova, Mons, Belgium.
    Raval, Rasmita
    University of Liverpool, UK.
    Adsorption and Organization of the Organic Radical 3-Carboxyproxyl on a Cu(110) Surface: A Combined STM, RAIRS, and DFT Study2009Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 113, nr 30, s. 13223-13230Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We report on a combined experimental and theoretical study of the adsorption of the paramagnetic organic radical 2,2,5,5-tetramethyl-3-carboxypyrrolidine nitroxide (3-carboxyproxyl, 3CP) on a Cu(110) surface. Information from scanning tunneling microscopy (STM), reflection absorption infrared spectroscopy, and periodic density functional theory (DFT) calculations reveals important insights into the nature of the molecule-metal interface. We find that the molecule is robustly anchored to the surface via the formation of two Cu-O bonds between the carboxylate functionality and specific short-bridge adsorption sites on the Cu(110) surface. The adsorbed organic radicals appear in STM as discrete entities on the surface and can be imaged with submolecular resolution. We observe a tendency for local 2D ordering. Importantly, 3CP molecules adopt a preferred site, dictated by the strong interaction of the carboxylate groups and the steric repulsion of the methyl groups with the surface which orient the molecular ring almost perpendicular with respect to the surface. This conformation forces the NO radical away from the surface, and DFT calculations provide strong indications for the survival of the unpaired spin localized on the NO radical.

  • 59.
    Rogowski, Rafal Z.
    et al.
    Eindhoven University of Technology, Netherlands; Dutch Polymer Institute, Netherlands.
    Dzwilewski, Andrzej
    Eindhoven University of Technology, Netherlands.
    Kemerink, Martijn
    Eindhoven University of Technology, Netherlands.
    Darhuber, Anton A.
    Eindhoven University of Technology, Netherlands.
    Solution Processing of Semiconducting Organic Molecules for Tailored Charge Transport Properties2011Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, nr 23, s. 11758-11762Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We studied the charge transport characteristics of the organic semiconductor 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-PEN) deposited by dip-coating of a solution in an azeotropic solvent mixture. Arrays of crystalline ribbons were obtained with a morphology controllable by variation of the coating speed U. The charge carrier mobility mu, exhibited a systematic and reproducible dependence on the coating speed U and maximum values as high as mu approximate to 1.0 cm(2)/(V s).

  • 60.
    Rouf, Polla
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    O´brien, Nathan
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Rönnby, Karl
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Samii, Rouzbeh
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Ivanov, Ivan Gueorguiev
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Ojamäe, Lars
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Pedersen, Henrik
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    The Endocyclic Carbon Substituent of Guanidinate and Amidinate Precursors Controlling Atomic Layer Deposition of InN Films2019Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, nr 42, s. 25691-25700Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Indium nitride (InN) is an interesting material for future high-frequency electronics due to its high electron mobility. The problematic deposition of InN films currently prevents full exploration of InN-based electronics. We present studies of atomic layer deposition (ALD) of InN using In precursors with bidentate ligands forming In-N bonds: tris(N,N-dimethyl-N,N -diisopropylguanidinato)indium(III), tris(N,N-diisopropylamidinato)indium(III), and tris(N,N-diisopropylformamidinato)indium(III). These compounds form a series were the size of the substituent on the endocyclic position decreases from -NMe2 to -Me and to -H, respectively. We show that when the size of the substituent decreases, the InN films deposited have a better crystalline quality, of better optical quality, lower roughness, and an In/N ratio closer to unity. From quantum chemical calculations, we show that the smaller substituents lead to less steric repulsion and weaker bonds between the ligand and In center. We propose that these effects render a more favored surface chemistry for the nitridation step in the ALD cycle, which explains the improved film properties.

    Fulltekst tilgjengelig fra 2020-09-26 14:43
  • 61.
    Rönnby, Karl
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Buttera, Sydney C.
    Carleton Univ, Canada.
    Rouf, Polla
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Barry, Sean T.
    Carleton Univ, Canada.
    Ojamäe, Lars
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Pedersen, Henrik
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Methylamines as Nitrogen Precursors in Chemical Vapor Deposition of Gallium Nitride2019Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, nr 11, s. 6701-6710Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Chemical vapor deposition (CVD) is one of the most important techniques for depositing thin films of the group 13 nitrides (13-Ns), AIN, GaN, InN, and their alloys, for electronic device applications. The standard CVD chemistry for 13-Ns uses ammonia as the nitrogen precursor; however, this gives an inefficient CVD chemistry, forcing N/13 ratios of 100/1 or more. Here, we investigate the hypothesis that replacing the N-H bonds in ammonia with weaker N-C bonds in methylamines will permit better CVD chemistry, allowing lower CVD temperatures and an improved N/13 ratio. Quantum chemical computations show that while the methylamines have a more reactive gas-phase chemistry, ammonia has a more reactive surface chemistry. CVD experiments using methylamines failed to deposit a continuous film, while instead micrometer-sized gallium droplets were deposited. This study shows that the nitrogen surface chemistry is most likely more important to be considered than the gas-phase chemistry when searching for better nitrogen precursors for 13-N CVD.

    Fulltekst (pdf)
    fulltext
  • 62.
    Sangiovanni, Davide
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Mei, A. B.
    University of Illinois, IL 61801 USA.
    Hultman, Lars
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Chirita, Valeriu
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Petrov, Ivan
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten. University of Illinois, IL 61801 USA.
    Greene, Joseph E
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten. University of Illinois, IL 61801 USA; University of Illinois, IL 61801 USA.
    Ab Initio Molecular Dynamics Simulations of Nitrogen/VN(001) Surface Reactions: Vacancy-Catalyzed N-2 Dissociative Chemisorption, N Adatom Migration, and N-2 Desorption2016Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, nr 23, s. 12503-12516Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We use density-functional ab initio molecular dynamics to investigate the kinetics of N/VN(001) surface reactions at temperatures ranging from 1600 to 2300 K. N adatoms (N-ad) on VN(001) favor epitaxial atop-V positions and diffuse among them by transiting through 4-fold hollow (FFH) sites, at which they are surrounded by two V and two N surface atoms. After several atop-V -amp;gt; FFH -amp;gt; atop-V jumps, isolated N adatoms bond strongly with an underlying N surface (N-surf) atom. Frequent N-ad/N-surf pair exchange reactions lead to N-2 desorption, which results in the formation of an anion surface vacancy. N vacancies rapidly migrate via in-plane (110) jumps and act as efficient catalysts for the dissociative chemisorption of incident N-2 molecules. During exposure of VN(001) to incident atomic N gas atoms, N-ad/N-ad recombination and desorption is never observed, despite a continuously high N monomer surface coverage. Instead, N-2 desorption is always initiated by a N adatom removing a N surface atom or by energetic N gas atoms colliding with N-ad or N-surf atoms. Similarities and differences between: N/VN(001) vs. previous N/TiN(001) results, discussed on the basis of temperature-dependent ab initio electronic structures and chemical bonding, provide insights for controlling the reactivity of NaCl-structure transition-metal nitride (001) surfaces via electron-concentration tuning.

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    fulltext
  • 63.
    Schall, Anna P.
    et al.
    Haverford Coll, PA 19041 USA.
    Iavicoli, Patrizia
    CSIC, Spain.
    John Qi, Zhengling
    University of Penn, PA 19104 USA.
    Menko, Julien
    Haverford Coll, PA 19041 USA.
    Lu, Ye
    University of Penn, PA 19104 USA.
    Linares, Mathieu
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk kemi. Linköpings universitet, Tekniska fakulteten.
    de Paula, Julio C.
    Lewis and Clark Coll, OR 97219 USA.
    Amabilino, David B.
    CSIC, Spain.
    Johnson, A. T.
    University of Penn, PA 19104 USA.
    Smith, Walter F.
    Haverford Coll, PA 19041 USA.
    Photoconductivity of Nanofilaments That are Self-Assembled from a Porphyrin with Long Alkyl-Chain Substituents2015Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, nr 46, s. 26154-26163Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Photoelectronically active nanostructures that are Self-assembled from organic rnolecules hold the prortu se of tailored functionality.with simple and inexpensive production. Comparison of nanoWires assembled from related componnds can give important insightS into the details of self-assembly and the,conduction meehanisms. We report the photoconductivity of nanofibers that are self-assembled from a porphyrin With long alkyl substituents. In contrast to previously studied porphyrin nanowires, the photoconductivity increases as atthospheric O-2 is increased. This can be explained-using the same model aS used in the previous studies, by assuming a different, line-up of the bands of the nanofilaments. with the electrode Fermi level. However, this model does not explain our observation that-at O-2 concentrations above 1%, the conduction increases with continued- illunation; this may be due to photoactivation of shallow O-2 adsorption sites. The overall conduction level is low even at high O-2 Concentration, because the alkyl substituents form an insulating sheath around the rianofibers. Such inSulation could be valuable in applications where it would prevent cross-talk between signal S darried in different nanofilaments. Schottky barriers at the interface between- organic nanostructures and electrodes strongly affect conduction and photoconduction, and are strongly influenced by atmospheric gases such, as O-2.

  • 64.
    Singh, Sandeep Kumar
    et al.
    Linköpings universitet, Institutionen för teknik och naturvetenskap. Linköpings universitet, Tekniska fakulteten.
    Crispin, Xavier
    Linköpings universitet, Institutionen för teknik och naturvetenskap, Fysik och elektroteknik. Linköpings universitet, Tekniska fakulteten.
    Zozoulenko, Igor
    Linköpings universitet, Institutionen för teknik och naturvetenskap, Fysik och elektroteknik. Linköpings universitet, Tekniska fakulteten.
    Oxygen Reduction Reaction in Conducting Polymer PEDOT: Density Functional Theory Study2017Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, nr 22, s. 12270-12277Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    An oxygen reduction reaction (ORR) mechanism in conducting polymer PEDOT is studied using the density functional theory. It is demonstrated that pure PEDOT chains possess the catalytic activity, where no platinum catalyst or external dopants are needed to sustain the electrocatalysis. This remarkable property of PEDOT is related to the formation of polaronic states, which leads to the decrease of the HOMO LUMO gap and thus to the enhancement of the reactivity of the system. It is shown that ORR on PEDOT chains can proceed via two pathways, whether via a four-electron process when the oxygen reacts with protons and is reduced directly into water in four steps (Reaction path I) or via the two-electron process leading to formation of the hydrogen peroxide as an intermediate specimen (Reaction path II). Path I is demonstrated to be energetically preferable. This conclusion also holds for ORR on two pi-pi stacked chains and ORR for the case when PEDOT is reduced during the reaction. It is also found that ORR on PEDOT effectively proceeds in the presence of H3O+ but does not occur in the absence of acidic environment.

    Fulltekst (pdf)
    fulltext
  • 65.
    Stenberg, Pontus
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Sukkaew, Pitsiri
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Farkas, Ildiko
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Kordina, Olof
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Janzén, Erik
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Ojamäe, Lars
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Danielsson, Örjan
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Pedersen, Henrik
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Silicon Chemistry in Fluorinated Chemical Vapor Deposition of Silicon Carbide2017Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, nr 5, s. 2711-2720Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The use of chlorinated chemical vapor deposition (CVD) chemistry for growth of homoepitaxial layers of silicon carbide (SiC) has diminished the problem of homogenous gas phase nucleation, mainly the formation of Si droplets, in CVD of SiC by replacing Si-Si bonds with stronger Si-Cl bonds. Employing the even stronger Si-F bond could potentially lead to an even more efficient CVD chemistry, however, fluorinated chemistry is very poorly understood for SiC CVD. Here, we present studies of the poorly understood fluorinated CVD chemistry for homoepitaxial SiC layers using SiF4 as Si precursor. We use a combination of experimental growth studies, thermal equilibrium calculations of gas phase composition and quantum chemical computations (i.e. hybrid density functional theory) of the surface chemistry to probe the silicon chemistry in the CVD process. We show that while growth rates on the order of 35 µm/h can be achieved with a fluorinated chemistry, the deposition chemistry is very sensitive to the mass flows of the precursors and not as robust as the chlorinated CVD chemistry which routinely yields 100 µm/h over wide conditions. By using the position for the onset of epitaxial growth along the gas flow direction as a measurable, together with modeling, we conclude that SiF is the main Si growth species with SiHF as a minor Si species contributing to growth.

    Fulltekst (pdf)
    fulltext
  • 66.
    Sukkaew, Pitsiri
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Danielsson, Örjan
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Kordina, Olle
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Janzén, Erik
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Ojamäe, Lars
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Ab Initio Study of Growth Mechanism of 4H-SiC: Adsorption and Surface Reaction of C2H2, C2H4, CH4, and CH32017Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, nr 2, s. 1249-1256Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Silicon carbide is a semiconductor material with ideal properties for high-temperature and high-power applications. The epitaxial layer fabrication Is usually performed using chemical vapor deposition (CVD) under a hydrogen rich atmosphere and high temperature. At such conditions the surface of the growing layer is expected to be passivatecl,by the abundantly present hydrogen. In this work, we use quantum chemical density functional theory (B3LYP and M06-2X) and transition state theory to study surface reactions related to the deposition of carbon on the (0001) surface of 4H-SiC. We show that it is unlikely for an adsorption to occur on a passivated, site unless the hydrogen termination is removed. We propose that unterminated sites can be effectively created during the CVD by an abstraction process. We provide details of the adsorption process of active carbon species, namely CH3, CH4, C2H2, and C2H4 gases, and their subsequent surface reactions such as desorption, abstraction of neighboring surface, hydrogens and dinner formation. The reaction rates and sticking coefficients are provided for the temperature range of 298-2500 K. Finally, entire reaction paths from adsorptions to stable surface products are presented and discussed.

    Fulltekst (pdf)
    fulltext
  • 67.
    Sukkaew, Pitsiri
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Kalered, Emil
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Janzén, Erik
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Kordina, Olle
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Danielsson, Örjan
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Ojamäe, Lars
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.
    Growth Mechanism of SiC Chemical Vapor Deposition: Adsorption and Surface Reactions of Active Si Species2018Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, nr 1, s. 648-661Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Silicon carbide is a wide bandgap semiconductor ideally suitable for high temperature and high power applications. An active SiC layer is usually fabricated using halide-assisted chemical vapor deposition (CVD). In this work, we use quantum chemical density functional theory (B3LYP and M06-2X) and transition state theory to study adsorptions of active Si species in the CVD process on both the Si face and the C face of 4H-SiC. We show that adsorptions of SiCl, SiCl2, SiHCl, SiH, and SiH2 on the Si face likely occur on a methylene site, CH2(ads), but the processes are thermodynamically less favorable than their reverse or desorptions. Nevertheless, the adsorbed products become stabilized with the help of subsequent surface reactions to form a larger cluster. These cluster formation reactions happen with rates that are fast enough to compete with the desorption processes. On the C face, the adsorptions likely occur on a surface site terminated by a dangling bond, *(ads), and produce the products which are thermodynamically stable. Lastly, we present the Gibbs free energies of adsorptions of Si atoms, SiX, SiX2, and SiHX, for X being F and Br. Adsorptions of Si atoms are shown to be the most thermodynamically favorable among all the species in the study. Among the halide-containing species, the Gibbs free energies (ARG) from smallest to largest are observed in the adsorptions of SiX, SiHX, and SiX2, for X being the halides. The results in this study suggest that the major Si contributors in the SiC CVD process are Si atoms, SiX (for X being the halide) and SiH.

    Fulltekst (pdf)
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  • 68.
    Tal, Alexey A.
    et al.
    Ecole Polytech Fed Lausanne, Switzerland.
    Posada-Borbon, Alvaro
    Chalmers Univ Technol, Sweden; Chalmers Univ Technol, Sweden.
    Gronbeck, Henrik J.
    Chalmers Univ Technol, Sweden; Chalmers Univ Technol, Sweden.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Natl Univ Sci and Technol MISIS, Russia.
    Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters2019Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, nr 4, s. 2544-2548Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Density functional theory calculations have been used to investigate the adsorption of ethylene on Pd nanoclusters together with shifts in core-level binding energies of Pd atoms bonded to the adsorbate. The adsorption energy is found to correlate with the core-level shifts (CLS), which is consistent with the notion that the core-level binding energy is a measure of differences in cohesion. The correlation between adsorption energies and core-level shifts is found to be stronger than the correlation between adsorption energies and generalized coordination numbers, indicating that descriptors preferably should account for electronic effects explicitly. The advantages of CLS as a descriptor for the screening of adsorption properties is discussed.

    Fulltekst (pdf)
    fulltext
  • 69.
    Tauber, Daniela
    et al.
    Lund University, Sweden.
    Tian, Yuxi
    Lund University, Sweden.
    Xia, Yuxin
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Biomolekylär och Organisk Elektronik. Linköpings universitet, Tekniska fakulteten.
    Inganäs, Olle
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Biomolekylär och Organisk Elektronik. Linköpings universitet, Tekniska fakulteten.
    Scheblykin, Ivan G.
    Lund University, Sweden.
    Nanoscale Chain Alignment and Morphology in All-Polymer Blends Visualized Using 2D Polarization Fluorescence Imaging: Correlation to Power Conversion Efficiencies in Solar Cells2017Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, nr 40, s. 21848-21856Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    All-polymer blends are promising materials for organic electronics. Their performance critically depends on the quality of mixing of the electron donor and acceptor polymers and on the local chain organization. We investigated spatially resolved photoluminescence properties of as-prepared and annealed blends of poly[2,3-bis(3-octyloxyphenyl)quinoxaline-5,8-diyl-alt-thiophene-2,5-diyl] (TQ1) and poly(N,N-bis-2-octyldodecyl-naphtalene-1,4,5,8-bisdicarboximide-2,6-diyl-alt- 5,5-2,2-bithiophene) (N2200) using two-dimensional polarization imaging (2D POLIM). N2200 is known to aggregate into fiber-like morphologies with a few hundreds of nanometers lateral extensions. Our findings suggest a highly parallel chain organization within individual domains. Comparing blends differing in the batch of the N2200 component, we could relate decreased power conversion efficiencies of the corresponding devices to aggregation of N2200 in tens of micrometer-sized elongated structures. TQ1 showed less sensitivity to preparation conditions. Other than N2200, TQ1 is liquid crystalline, and its side chain structure hinders aggregation. It thus might be feasible to consider similar properties for the design of acceptor polymers as well.

  • 70.
    Tomita, Kota
    et al.
    University of Tokyo, Japan.
    Miyata, Tomohiro
    University of Tokyo, Japan.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Mizoguchi, Teruyasu
    University of Tokyo, Japan.
    Core-Exciton Interaction in Sodium L-2,L-3 edge Structure Investigated Using the Bethe-Salpeter Equation2016Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, nr 17, s. 9036-9042Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Despite the importance of sodium compounds for their application in sodium-ion rechargeable batteries, core-exciton interactions in sodium L-2,L-3 edge core-electron loss spectra are not well-understood. In this study, Bethe-Salpeter equation calculations of sodium L-2,L-3 edges of sodium compounds were performed to understand the relationships between the core-exciton interactions and the electronic structure of sodium compounds. It was revealed that the core-exciton interaction of sodium compounds is strongly dependent on the compounds. We found that neither band gap nor ionic charge can explain the trend; however, the transition energy shows a clear correlation to the magnitude of the core-exciton interaction. These results indicate that the magnitude of the core-exciton interaction is decided by the excited electronic structure of each compound.

  • 71.
    Tvingstedt, Kristofer
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Biomolekylär och Organisk Elektronik. Linköpings universitet, Tekniska högskolan.
    Vandewal, Koen
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Biomolekylär och Organisk Elektronik. Linköpings universitet, Tekniska fakulteten.
    Zhang, Fengling
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Biomolekylär och Organisk Elektronik. Linköpings universitet, Tekniska högskolan.
    Inganäs, Olle
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Biomolekylär och Organisk Elektronik. Linköpings universitet, Tekniska högskolan.
    On the Dissociation Efficiency of Charge Transfer Excitons and Frenkel Excitons in Organic Solar Cells: A Luminescence Quenching Study2010Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 114, nr 49, s. 21824-21832Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The field dependence of photocurrent found in many organic solar cells is a significant and detrimental setback for internal quantum efficiency. In this work we study the important contribution to this field dependence due to the dissociation efficiency of the weakly bound interfacial charge transfer (CT) state, crucial for organic bulk heterojunction solar cells. Three different donor polymers and two different acceptors are examined, and their respective dissociation characteristics are evaluated by photoluminescence (PL) quenching, both for Frenkel excitons and for the intermolecular charge transfer excitons. We observe that while the field-dependent photocurrent for pure polymers does correlate well with quenching efficiency, the CT exciton quenching from the blend generally displays a less pronounced correlation with extracted photocurrent. We further note that while the electroluminescence and photoluminescence of the pure polymer are identical, we observe a red shift for the blend electroluminescence. This indicates that lower energetic states, not visible in PL, are available in the blend. The emissive state of the blends probed by PL is therefore proposed to originate from sites that are involved in photocurrent generation to a lesser extent.

  • 72.
    Vahlberg, Cecilia
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Linares, Mathieu
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Beräkningsfysik. Linköpings universitet, Tekniska högskolan.
    Norman, Patrick
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Beräkningsfysik. Linköpings universitet, Tekniska högskolan.
    Uvdal, Kajsa
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Phenylboronic Ester- and Phenylboronic Acid-Terminated Alkanethiols on Gold Surfaces2012Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 116, nr 1, s. 796-806Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In this work, it is shown that a well-organized monolayer of phenylboronic ester-terminated thiol (BOR-capped) on gold surfaces can be prepared. Our results also show that the BOR-capped molecular system can be cleaved directly on the surface, resulting in an unprotected BOR-uncapped monolayer with the boronic acid functional groups available for coordination to diol molecules in the ambient media. The monolayers of BOR-capped and BOR-uncapped were characterized using infrared spectroscopy, near edge X-ray absorption fine structure spectroscopy, X-ray photoelectron spectroscopy, ellipsometry, and contact angle goniometry. The X-ray photoelectron spectroscopy results showed that both BOR-capped and BOR-uncapped are chemically linked to the gold substrate. According to the infrared spectroscopy results, the main component of the CO vibrational mode present in the amide moiety is perpendicular oriented relative to the gold surface normal for the BOR-capped molecular system. The near edge X-ray absorption fine structure spectroscopy resonance peak located at approximately 285 eV, assigned to pi(1)* transitions, was used to estimate the average tilt angle of the vector parallel to the pi* orbitals of the aromatic ring relative to the gold surface normal. The average tilt angle is estimated to be approximately 63 degrees for the BOR-capped monolayer on gold surfaces. The aromatic ring of the BOR-uncapped molecule has a more tilted orientation compared to the BOR-capped one. The experimental infrared spectroscopy and near edge X-ray absorption fine structure spectroscopy results were supported with theoretical modeling including calculations of vibrational modes and of excitation processes.

  • 73.
    Vahlberg, Cecilia
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Linares, Mathieu
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Beräkningsfysik. Linköpings universitet, Tekniska högskolan.
    Villaume, Sebastien
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Beräkningsfysik. Linköpings universitet, Tekniska högskolan.
    Norman, Patrick
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Beräkningsfysik. Linköpings universitet, Tekniska högskolan.
    Uvdal, Kajsa
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska högskolan.
    Noradrenaline and a Thiol Analogue on Gold Surfaces: An Infrared Reflection-Absorption Spectroscopy, X-ray Photoelectron Spectroscopy, and Near-Edge X-ray Absorption Fine Structure Spectroscopy Study2011Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, nr 1, s. 165-175Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Self-assembled monolayers and multilayers of a noradrenaline analogue (Nor-Pt) on gold substrates as well as multilayers of noradrenaline have been investigated by means of the molecular orientation, the molecule surface interaction, the molecular composition and the functional group availability for further biointeraction processes, using X-ray photoelectron spectroscopy (XPS), infrared reflection absorption spectroscopy (IRAS), and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. A chemical shift (1.7 eV) of the S 2p peak to lower binding energies is observed, in the XPS spectrum, indicating that the Nor-Pt molecules are chemisorbed onto the gold substrate. The IR results show that Nor-Pt adsorbate has the C=O stretching vibration modes parallel oriented relative to the gold substrate. The average tilt angle of the aromatic ring relative to the gold surface normal is determined to be approximately 51 degrees, based on the NEXAFS measurements on Nor-Pt monolayers. The experimental results and assignments are supported with theoretical studies where we use the building block principle in the spectral analysis and compare with the measurements of noradrenaline and Nor-Pt. The theoretical calculations are shown to be useful; for angle dependence NEXAFS studies as resonances with fully pi* or sigma* character are preferred for correct analysis.

  • 74.
    van der Hofstad, Tom G. J.
    et al.
    Eindhoven University of Technology, Netherlands.
    Di Nuzzo, Daniele
    Eindhoven University of Technology, Netherlands.
    van Reenen, Stephan
    Eindhoven University of Technology, Netherlands.
    Janssen, Rene A. J.
    Eindhoven University of Technology, Netherlands.
    Kemerink, Martijn
    Eindhoven University of Technology, Netherlands.
    Meskers, Stefan C. J.
    Eindhoven University of Technology, Netherlands.
    Carrier Recombination in Polymer Fullerene Solar Cells Probed by Reversible Exchange of Charge between the Active Layer and Electrodes Induced by a Linearly Varying Voltage2013Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, nr 7, s. 3210-3220Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The use of a voltage pulse that varies linearly with time and that is symmetric in time around t = 0 allows for simultaneous determination of (photo)capacitance and (photo)conductance of polymer solar cells. From the measured capacitance, an average density of reversibly extractable carriers is determined, and the result is compared to numerical drift-diffusion simulations. Results are in agreement with large charge densities near the contacts that can be exchanged with the electrode in a thermodynamically reversible manner upon changing the voltage. The combined determination of capacitance and conductance yields a relaxation time tau(rel) for photogenerated charge carriers. Results on thermally annealed poly(3-hexylthiopene):fullerene bulk heterojunction solar cells indicate tau(rel) similar to 2 mu s, limited by extraction and not significantly affected by bimolecular recombination under intensities up to 1 sun. In contrast, for small bandgap poly(diketopyrrolopyrrole-alt-quinquethiophene)-fullerene solar cells with similar to 5% power conversion efficiency, tau(rel) is limited by bimolecular recombination. This illustrates the need for very fast charge transport rates to avoid losses due to bimolecular recombination in solar cells with high charge generation rates. Conclusions from the charge exchange experiments are confirmed by time domain measurements using pulsed illumination.

  • 75.
    Wadnerkar, Nitin Shriram
    et al.
    Linköpings universitet, Institutionen för teknik och naturvetenskap, Fysik och elektroteknik. Linköpings universitet, Tekniska fakulteten.
    Berggren, Magnus
    Linköpings universitet, Institutionen för teknik och naturvetenskap, Fysik och elektroteknik. Linköpings universitet, Tekniska fakulteten.
    Zozoulenko, Igor
    Linköpings universitet, Institutionen för teknik och naturvetenskap, Fysik och elektroteknik. Linköpings universitet, Tekniska fakulteten.
    Exploring Hydrogen Storage in PEDOT: A Computational Study2019Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, nr 4, s. 2066-2074Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A reliable hydrogen-based energy technology requires promising materials for safe storage and transport of hydrogen. Here, the storage of hydrogen in the organic polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is explored using density functional theory calculations. It is demonstrated that hydrogen chemisorption on PEDOT is feasible with the maximum gravimetric uptake of similar to 2.8 wt % in ambient condition, whereas physisorption is possible only at very low temperatures or at high pressure. The Gibbs absorption energies, electronic structure, and absorption spectra are calculated for the cases of chemisorption of a single hydrogen atom, a hydrogen pair, and hydrogen saturated chain for both neutral and oxidized PEDOT. Various experimental routes for PEDOT hydrogenations are discussed.

  • 76.
    Wang, Lina
    et al.
    Soochow Univ, Peoples R China.
    Zhang, Junjie
    Soochow Univ, Peoples R China.
    Niu, Kaifeng
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Peng, Chencheng
    Soochow Univ, Peoples R China.
    Yang, Biao
    Tech Univ Munich, Germany.
    Cao, Nan
    Tech Univ Munich, Germany.
    Zhang, Haiming
    Soochow Univ, Peoples R China.
    Lin, Haiping
    Soochow Univ, Peoples R China.
    Li, Youyong
    Soochow Univ, Peoples R China.
    Li, Qing
    Soochow Univ, Peoples R China.
    Chi, Lifeng
    Soochow Univ, Peoples R China.
    Tailoring Alkane Uniaxial Self-Assembly via Polymer Modified Step Edges2019Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, nr 47, s. 28811-28815Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Controlling the orientations of molecules in self-assembled monolayers on surfaces is an effective means to construct high quality organic devices. Herein, we utilize linear polymer-modified step edges as a simple and peculiar template for regulating the subsequent self-assembly of alkane molecules (n-C32H66). With this strategy, all the alkane molecules orientate along the step edge ([011] directions). Combining with systematical DFT calculations, we demonstrated that it is the van der Waals interactions between the molecules that leads to (1) the initially adsorbed alkane monomers lie parallel to the polymers; (2) the adjacent alkane molecules show a parallel configuration. Since the polymers anchor on the surface along an exclusive [011] direction, all the adsorbed molecules in the self-assembly islands are regulated along the [011] directions as well.

  • 77.
    Zenkevich, Eduard I
    et al.
    National Technical University of Belarus.
    Sagun, Evgenii I
    National Academic Science Belarus.
    Knyukshto, Valery N
    National Academic Science Belarus.
    Stasheuski, Alexander S
    National Academic Science Belarus .
    Galievsky, Victor A
    National Academic Science Belarus .
    Stupak, Alexande rP
    National Academic Science Belarus.
    Blaudeck, Thomas
    Linköpings universitet, Institutionen för teknik och naturvetenskap. Linköpings universitet, Tekniska högskolan.
    von Borczyskowski, Christian
    University of Technology Chemnitz.
    Quantitative Analysis of Singlet Oxygen ((1)O(2)) Generation via Energy Transfer in Nanocomposites Based on Semiconductor Quantum Dots and Porphyrin Ligands2011Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, nr 44, s. 21535-21545Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We report on the results of a detailed quantitative experimental exciton relaxation pathways as well as direct measurement of singlet oxygen ((1)O(2)) generation efficiencies for CdSe/ZnS quantum dot (QD)- porphyrin nanocomposites in toluene at 295 K QD photoluminescence. quenching in nanocomposites is caused. by two main factors: electron tunneling in the quantum confined QD.(efficiency 0.85-0.90) and Forster resonance energy transfer (FRET) QD -andgt; porphyrin (quenching efficiency 0.10-0.15). Efficiencies of (1)O(2) generation gamma(Delta) by nanocomposites are essentially higher with respect to those obtained for QDs alone. For nanocomposites, the nonlinear decrease of (1)O(2) generation efficiency gamma(Delta) on the laser pulse energy is caused by nonradiative intraband Auger processes, realized in the QD counterpart. Finally, FRET efficiencies found from the direct sensitization data for porphyrin fluorescence in, nanocomposites (Phi(FRET) = 0.14 +/- 0.02) are in good agreement with the corresponding values obtained via the direct (1)O(2) generation measurements at low laser excitation (Phi(Delta)(FRET) = 0.12 +/- 0.03). The obtained quantitative results provide for the first time strong evidence that a FRET process QD -andgt; porphyrin is the reason for singlet oxygen generation by nanocomposites.

  • 78.
    Zenkevich, Eduard I.
    et al.
    National Technical University of Belarus.
    Sagun, Evgenii I.
    B.I. Stepanov Institute of Physics, National Academy of Science of Belarus.
    Knyukshto, Valery N.
    B.I. Stepanov Institute of Physics, National Academy of Science of Belarus.
    Stasheuski, Alexander S.
    B.I. Stepanov Institute of Physics, National Academy of Science of Belarus.
    Galievsky, Victor A.
    B.I. Stepanov Institute of Physics, National Academy of Science of Belarus.
    Stupak, Alexander P.
    B.I. Stepanov Institute of Physics, National Academy of Science of Belarus.
    Blaudeck, Thomas
    Linköpings universitet, Institutionen för teknik och naturvetenskap, Fysik och elektroteknik. Linköpings universitet, Tekniska högskolan.
    von Borczyskowski, Christian
    Center for Nanostructured Materials and Analytics, Institute of Physics, University of Technology Chemnitz.
    Quantitative Analysis of Singlet Oxygen Generation via Energy Transfer in Nanocomposites Based on Semiconductor Quantum Dots and Porphyrin Ligands2011Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, ISSN 1932-7447, Vol. 115, nr 44, s. 21535-21545Artikkel i tidsskrift (Fagfellevurdert)
  • 79.
    Zhang, Yi-Qi
    et al.
    Technical University of Munich, Germany.
    Björk, Jonas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk kemi. Linköpings universitet, Tekniska fakulteten.
    Weber, Peter
    Technical University of Munich, Germany.
    Hellwig, Raphael
    Technical University of Munich, Germany.
    Diller, Katharina
    Technical University of Munich, Germany.
    Papageorgiou, Anthoula C.
    Technical University of Munich, Germany.
    Cheol Oh, Seung
    Technical University of Munich, Germany.
    Fischer, Sybille
    Technical University of Munich, Germany.
    Allegretti, Francesco
    Technical University of Munich, Germany.
    Klyatskaya, Svetlana
    Karlsruhe Institute Technology, Germany.
    Ruben, Mario
    Karlsruhe Institute Technology, Germany; University of Strasbourg, France.
    Barth, Johannes V.
    Technical University of Munich, Germany.
    Klappenberger, Florian
    Technical University of Munich, Germany.
    Unusual Deprotonated Alkynyl Hydrogen Bonding in Metal-Supported Hydrocarbon Assembly2015Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, nr 17, s. 9669-9679Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We demonstrate that terminal alkynyl moieties represent powerful functional groups for driving thermally stable, on-surface supramolecular structure formation on a reactive substrate. Through a combination of scanning tunneling microscopy, X-ray photoelectron spectroscopy, near-edge X-ray absorption-fine-structure spectroscopy and density functional theory calculations, we investigate the molecule-surface interaction and self-assembly of two prototypical hydrocarbon species on Cu(111). For 1,3,5-tris(4-ethynylphenyl)benzene (Ext-TEB) adsorption at low temperature (200 K) results in nonassembling, conformationally adapted intact species. Deprotonation of the terminal alkyne moieties, taking place at temperatures ranging from 300 to 350 K, triggers the formation of room-temperature stable, close-packed supramolecular islands. Through DFT calculations, the stabilizing interaction is identified as a trifurcated ionic C-H center dot center dot center dot pi(-delta) hydrogen bonding between the g-system of the ionic alkynyl groups and methine moieties of nearby benzene rings, providing an energy gain of 0.26 eV/molecule upon network formation. Robust assemblies result from the combination of this weak directional attraction with the strong surface anchoring also provided by the alkynyl groups. The generality of this novel ionic hydrogen-bonding type is demonstrated by the observation of low-dimensional assemblies of 9,10-diethynyl-anthracene on the same surface, consistently explained with the same type of interaction.

  • 80.
    Zuo, Guangzheng
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Komplexa material och system. Linköpings universitet, Tekniska fakulteten.
    Li, Zhaojun
    Chalmers, Sweden.
    Andersson, Olof
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Komplexa material och system. Linköpings universitet, Tekniska fakulteten.
    Abdalla, Hassan
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Komplexa material och system. Linköpings universitet, Tekniska fakulteten.
    Wang, Ergang
    Chalmers, Sweden.
    Kemerink, Martijn
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Komplexa material och system. Linköpings universitet, Tekniska fakulteten.
    Molecular Doping and Trap Filling in Organic Semiconductor Host-Guest Systems2017Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, nr 14, s. 7767-7775Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We investigate conductivity and mobility of different hosts mixed with different electron-withdrawing guests in concentrations ranging from ultralow to high. The effect of the guest material on the mobility and conductivity of the host material varies systematically with the guests LUMO energy relative to the host HOMO, in quantitative agreement with a recently developed model. For guests with a LUMO within similar to 0.5 eV of the host HOMO the dominant process governing transport is the competition between the formation of a deep tail in the host DOS and state filling. In other cases, the interaction with the host is dominated by any polar side groups on the guest and changes in the host morphology. For relatively amorphous hosts the latter interaction can lead to a suppression of deep traps, causing a surprising mobility increase by 1-2 orders of magnitude. In order to analyze our data, we developed a simple method to diagnose both the presence and the filling of traps.

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