These are the abstracts from 2014, which we let be online until further... to give you an idea of what you can expect ... |
Abstracts2014
Abstracts
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Mattias L. N. Palsgaard: First Principles Simulations of Inelastic Tunnel Spectroscopy on Graphene
Mattias L N Palsgaard, Center for Nanostructured Graphene, Dept. of Micro- and Nanotechnology, Technical University of Denmark, Ørsted Plads, Bldg. 345E, DK-2800 Kongens Lyngby, Denmark. Inelastic tunneling into a suspended graphene sheet is investigated, using Density Functional Theory combined with the Non-Equilibrium Green’s Function formalism. Electronic coupling to the vibrations in graphene is included, with a Lowest Order Expansion of the Self-Consistent Born Approximation.The results show a gap in tunneling conductance unique to graphene and caused by inelastic effects. The physics of this phenomenon is captured approximately by the method used. The gap is independent on change in the gate voltage and increase of the tunneling distance. The stability of the gap feature, with respect to various modifications of the pristine graphene lattice, is tested.Imperfections in the graphene lattice are found to quench the gap locally, leading to artificial protrusions in STM topography images. Additionally, inelastic fingerprints are found for a range of different imperfections ranging from structural defects to covalently bonded adsorbates and edges. Mattias Palsgaard graduated from the Technical University of Denmark (DTU) in March 2014 as a Civil Engineer in Physics and Nanotechnology. He has since then been working as a Research Assistant in the group of Assoc. Prof. Mads Brandbyge at DTU. His main focus is on first principles calculation of Scanning Tunneling Microscopy measurements on grapheme including electron coupling to vibrations of the crystal lattice. In July of 2014, he received the Best Poster Award at the Quantumhagen Conference in Copenhagen. |
Rasmus B. Christensen: Inelastic Electron Transport in Graphene Nano-ribbons
Rasmus B. Christensen1 ,Thomas Frederiksen2,3, Mads Brandbyge1 1DTU Nanotech, Center for Nanostructured Graphene (CNG), DK-2800 Kgs. Lyngby, Denmark 2Donostia International Physics Center (DIPC) -- UPV/EHU, Donostia-San Sebastian, Spain 3IKERBASQUE, Basque Foundation for Science, Bilbao, Spain. Graphene Nano-ribbons(GNR) are a potential candidate for molecular wires with tailored conductance properties. However, characterization of edge passivation or structural/chemical defects is challenging especially after device fabrication. Inelastic electron tunneling spectroscopy(IETS), serves as a way of preforming nondestructive characterization yielding vibrational fingerprints of a range of defects. In order to interpret experiments, theoretical modelling of the inelastic signals, as a consequence of electron–phonon scattering, in the electronic current is of interest. Contrary to metallic contacts, for the carbon systems the electronic states vary on the energy scale of the vibrational frequencies necessitating calculations which go beyond the otherwise successful LOE-WBA [1]. This method also enable studies of IETS on gated graphene. On this poster we present the modeling of IETS signals for GNRs with a selection of relevant defects. We use non-equilibrium Greens functions in combination with DFT calculations to calculate all parameters from first principles. [1] J.T. Lü, R. B. Christensen, G. Foti, T. Frederiksen, T. Gunst and M. Brandbyge "Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation", Phys. Rev. B 89, 081405(R), 2014. Rasmus Bjerregaard Christensen is currently a PhD student in the group of Mads Brandbyge at DTU Nanotech. His work concerns theoretical studies of the interplay between electronic current and phonon dynamics in nano-electronics using non-equilibrium Greens functions in combination with DFT calculations. He got his master in theoretical physics, from the Niels Bohr Institute, studying cuprate superconductors. |
Vijayshankar Asokan: Amorphous nanoparticles into nanotubes: Transformational behavior of carbon black particles - with and without catalysts
Vijayshankar Asokan, Dorte Nørgaard Madsen, Department of Physics and Technology, University of Bergen, Norway, 5007 CB is a well-known type of amorphous carbon which exists in the form of aggregated spheres. It lies in the category of non-graphitizable carbon. Many bent and faceted layer planes and few closed-shell structures could be obtained when CB was treated at high temperature and however carbon undergoes structural transformation when it comes in contact with metal catalysts at high temperature. The degree of transformation and morphology of resulting nanostructure depends on many factors which this project takes into consideration and studied. In this work, an easy, economical and single-step process for the transformation of CB into a large quantities of metal-encapsulated multi-walled carbon nanobeads (MWNB) and multi-walled carbon nanotubes (MWNT) is carried out. Further, this works studied the possibilities of transformation CB into a nano-onions and nanofibers using microwave energy with and without use of any metal catalysts respectively. Process of transformation of CB particles is studied with respect to temperature, inert gas, metal catalysts (Ni, Fe) and their weight ratios with respect to CB taken during experiment. Electron microscopes (Scanning, transmission and high-resolution transmission), Raman spectroscopy, Thermal gravimetry analysis, X-ray diffraction methods are used for the characterization of these samples. Vijayshankar Asokan is currently a PhD research student at University of Bergen, Norway. He is primarily interested in the synthesis and characterization of nanomaterials, thin films. He received his B.Sc. degree in Applied Sciences from Coimbatore Institute of Technology, India (2004), MSc degree in Materials Science from PSG College of Technology (2006), India. He joined University of Bergen in May 2008 as PhD research fellow and his research area includes synthesis of carbon nanotubes and surface functionalization of nano carbon for fuel cell applications and has expertise in the operations of thin film systems (thermal evaporation, sputtering, chemical vapor deposition and electron beam evaporation) and different material characterization methods includes Scanning electron microscope, Transmission electron microscope, High-resolution transmission electron microscope, Particle size analyzer, Zeta potential measurements, surface area analyzer, Raman and UV/IR Spectroscopy, Electrochemical impedance spectroscopy. |
Sanjay Behura: Investigating Graphene-on-Silicon Heterojunction Solar Cells
Sanjay Behura and Omkar Jani The excellent characteristics of graphene (optical and electrical) make it a better choice for photovoltaic applications. In this work, graphene has been synthesized by chemical oxidation of graphite (modified Hummers method) and subsequently its reduction to graphene. Furthermore reduced graphene oxide has been spin-coated on crystalline silicon (1 0 0) of both n and p-types to make the heterojunction solar cells. A through material and device characterizations have been made to understand the junction characteristics. |
Leon Mishnaevsky Jr. and Gaoming Dai: Micromechanical Modelling of CNT and Graphene Reinforced Hierarchical Polymer Composites
Leon Mishnaevsky Jr. and Gaoming Dai,, Technical University of Denmark, DTU Wind, Risø Campus,DK-4000 Roskilde, Denmark Hybrid and hierarchical polymer composites with CNT and graphene reinforcements represent a promising group of materials for engineering applications. In this paper, computational studies of the strength and damage resistance of hybrid and hierarchical composites are reviewed. The reserves of the composite improvement are explored by using computational micromechanical models. It is shown that the secondary nanoreinforcement can drastically increase the fatigue lifetime of composites. Especially, composites with the CNTs localized in the fiber/matrix interface layer (fiber sizing) ensure much higher fatigue lifetime than those with the CNTs in the matrix. It was further concluded that the structural imperfections of graphene reinforcement (like crumpling shape or random misalignment) have considerable effect on the composite performances. Leon Mishnaevsky Jr, is a Senior Scientist at the Technical University of Denmark. Author of 3 mono-graphs and more than 100 papers on computational micromechanics and modelling of nanomaterials and hierarchical materials including carbon, graphene and CNT reinforced composites. He received his doctorate from the Russian Academy and his Dr. - habil. degree (thin films) from TU Darmstadt, Germany. He has held visiting professor/visiting. scholar positions at M.I.T. and Rutgers (USA), Uni Tokyo (Japan) and ENSAM (France). Prior to joining DTU, he worked as a Heisenberg Fellow at the Uni Stuttgart, and TU Darmstadt and earlier as postdoc at TU Vienna. Gaoming Dai is a postdoctoral researcher at the. Technical University of Denmark. He received his PhD at Northwestern Polytechnical University, China. He is an author of 10 research papers on computational modelling of nanocomposites. |
Stephen R. Power: Electronic transport in disordered graphene antidot lattice devices
Stephen R. Power and Antti-Pekka Jauho, Centre for Nanostructured Graphene (CNG), DTU Nanotech, Technical University of Denmark Nanostructuring of graphene is in part motivated by the requirement to open a gap in the electronic band structure of graphene. Periodically perforated graphene sheets (antidot lattices) are predicted to have such a gap. These systems have been investigated experimentally and theoretically with a view towards application in transistor or waveguiding devices. The desired properties have been predicted for atomically precise systems, but fabrication introduces significant disorder in the shape, position and edge configurations of individual antidots. We calculate the electronic transport properties of a range of graphene antidot devices to determine the effect of such disorders on their performance. Modest geometric disorder has a detrimental effect on the performance of devices containing small, tightly packed antidots which show optimal performance for pristine lattices. Larger antidots, meanwhile, display a range of effects strongly dependent on their edge geometry. The transport gap of antidot systems with armchair edges is far more robust than those composed from antidots with zigzag or mixed edges. Waveguiding devices are also investigated, where the role of disorder is different and can enhance performance by extending the energy range over which waveguiding behaviour is observed. Preprint: arxiv.org/abs/1407.0311 Stephen Power is currently a post doctoral researcher in the Center for Nanostructured Graphene (CNG), based at the Department of Micro- and Nanotechnology (DTU Nanotech), Technical University of Denmark. He is primarily interested in the electronic, magnetic and transport properties of graphene-based systems. He received his B.A. in Theoretical Physics (2007) and Ph.D (2012) from Trinity College Dublin. |
Izabela Kondratowicz: Synthesis of graphene aerogels and their use as an electrode material
Izabela Kondratowicz, Nanotechnology, Faculty of Applied Physics and Mathematics , Gdansk University of Technology, Narutowicza 11/12, 80-233, Gdańsk, Poland Kamila Żelechowska, Department of Physics of Electronic Phenomena, Faculty of Applied Physics and Mathematics, Gdansk University of Technology, Narutowicza 11/12, 80-233, Gdańsk, Poland The growing demand for efficient and safe methods to store and convert energy has inspired scientists to look for the new active materials for electrodes. Graphene obtained during the hydrothermal reduction of graphene oxide has a three dimensional, highly porous aerogel structure and thus has shown a great potential as an electrode material. In our work, we focused on the synthesis of graphene aerogels under different conditions. First graphene oxide (GO) was prepared using a well-known Hummers method and its modifications. The water dispersion was then sonicated and in the next step ascorbic acid was added to reduce graphene oxide to the reduced graphene oxide (rGO) in a form of the hydrogel. After the drying process graphene aerogel (GA) was obtained. We characterized these structures using infrared spectroscopy, Raman spectroscopy, scanning electron microscopy and cyclic voltammetry. As-obtained aerogels can be used as materials for lithium-ion batteries, supercapacitors, solar cells, fuel and biofuel cells. Izabela Kondratowicz is a graduate of the Gdansk University of Technology where she is going to start her PhD studies. She received her B.Eng. degree in Technical Physics (2012) and a M.Sc. in Nanotechnology (2014) from Gdansk University of Technology in Poland. She was an exchange student at the Technical University of Denmark. She is primarily interested in the applications of nanotechnology in biomedical sciences, the properties of carbon nanomaterials and nanofabrication techniques. Her current work focuses on graphene and its application in biofuel cells. |
Troels Markussen: Phonon-limited mobilities from Landauer transport combined with molecular dynamics
T. Markussen, QuantumWise A/S, Lersø Parkallé 107, DK-2100 Copenhagen, Denmark We present a conceptually simple method for calculating phonon-limited mobilities. By combining classical molecular dynamics simulations with (elastic) Landauer transmission calculations using a tight-binding model, we compute a temperature dependent scattering resistance from which we can extract the mobility. Despite the simplicity of the approach, we successfully reproduce experimental room temperature mobilities for different semiconductors and graphene spanning two orders of magnitude. Likewise we accurately reproduce an almost two orders of magnitude modulation of the silicon electron mobility, when increasing the temperature from 50 K to 300 K. The good agreement between our numerically easy method and experimental mobilities is promising for further studies of electron-phonon interactions in non-periodic device systems including 1D and 2D-confined structures, where experimental data are less available. Troels Markussen is scientific specialist at QuantumWise A/S. He received his Ph.D. in 2009 from the Technical University of Denmark (DTU), Dept. of Micro and Nanotechnology. After that he was applied as postdoc at the Dept. of Physics, also at DTU. In 2011 he received an individual postdoc scholarship Founded by the Danish Council for Independent Research, FTP, through the Sapere-Aude Young Elite Researchers program. His research interest concerns atomic-scale simulations of electron- and phonon transport in nanowires and molecular junctions. Particular interest are thermoelectric energy conversion and quantum interference effects. |