nanoelectronics - Institut d'Études Scientifiques de Cargèse (IESC)

nanoelectronics - Institut d'Études Scientifiques de Cargèse (IESC) nanoelectronics - Institut d'Études Scientifiques de Cargèse (IESC)

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Friday Nonequilibrium transport response from equilibrium transport theory Víctor García Suárez and Jaime Ferrer Department of Physics, University of Oviedo and CINN (CSIC).Oviedo (Spain). Department of Physics, Lancaster University. Lancaster (UK). We propose a simple scheme [1] that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction molecular orbitals with the shifted Fermi levels of the electrodes, simplifies drastically the calculation of current-voltage characteristics compared to typical non-equilibrium algorithms. We probe that the scheme captures a number of non-trivial transport phenomena such as the negative differential resistance and rectification effects. It applies to those atomic-scale junctions whose relevant states for transport are spatially placed on the contact atoms or near the electrodes. [1] V. M. García-Suárez and J. Ferrer, Nonequilibrium transport response from equilibrium transport theory, Phys. Rev. B. 86 125456 (2012) __________________________________________________________________________ Quantum chaos in disordered graphene Spiros Evangelou University of Ioannina, Physics Department, Ioannina-45110 Greece I shall report on the energy-level statistics in disordered graphene lattices of various shapes[1] close to the Dirac point. The level-spacing distribution function, shown for various flakes with armchair, zigzag and Klein edges, will be consistent with weakly chaotic behavior. The obtained level-spacing distribution is also related to critical fractal eigenstates while Anderson localization occurs for strong disorder. [1] H.Amanatidis, I.Kleftogiannis, D.E.Katsanos and S.N.Evangelou (to be submitted). .

Posters Posters Ab-initio study of the thermopower of biphenyl-based single-molecule junctions M. Bürkle 1, 2 , L. A. Zotti 3 , J. K. Viljas 4, 5 , D. Vonlanthen 6 , A. Mishchenko 7 T. Wandlowski 7 M. Mayor 2, 6, 8 G. Schön 1, 2, 8 1, 2, 9 and F. Pauly 1 Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology, D-76131 Karlsruhe, Germany 2 DFG Center for Functional Nanostructures, Karlsruhe Institute of Technology, D-76131 Karlsruhe, Germany 3 Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid, Spain 4 Low Temperature Laboratory, Aalto University, P.O. Box 15100, FIN-00076 Aalto, Finland 5 Department of Physics, P.O. Box 3000, FIN-90014 University of Oulu, Finland 6 Department of Chemistry, University of Basel, CH-4056 Basel, Switzerland 7 Department of Chemistry and Biochemistry, University of Bern, CH-3012 Bern, Switzerland 8 Institute for Nanotechnology, Karlsruhe Institute of Technology, D-76344 Eggenstein- Leopoldshafen, Germany 9 Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 By employing ab initio electronic-structure calculations combined with the nonequilibrium Green's function technique, we study the dependence of the thermopower Q on the conformation in biphenyl-based single-molecule junctions. For the series of experimentally available biphenyl molecules, alkyl side chains allow us to gradually adjust the torsion angle between the two phenyl rings from 0 ° to 90 ° and to control in this way the degree of π- electron conjugation. Studying different anchoring groups and binding positions, our theory predicts that the absolute values of the thermopower decrease slightly towards larger torsion angles, following an a+bcos2 dependence. The anchoring group determines the sign of Q and a,b simultaneously. Sulfur and amine groups give rise to Q,a,b>0, while for cyano, Q,a,b

Friday<br />

Nonequilibrium transport response from equilibrium transport theory<br />

Víctor García Suárez and Jaime Ferrer<br />

Department of Physics, University of Oviedo and CINN (CSIC).Oviedo (Spain).<br />

Department of Physics, Lancaster University. Lancaster (UK).<br />

We propose a simple scheme [1] that <strong>de</strong>scribes accurately essential non-equilibrium effects<br />

in nanoscale electronics <strong>de</strong>vices using equilibrium transport theory. The scheme, which is<br />

based on the alignment and <strong>de</strong>alignment of the junction molecular orbitals with the shifted<br />

Fermi levels of the electro<strong>de</strong>s, simplifies drastically the calculation of current-voltage<br />

characteristics compared to typical non-equilibrium algorithms. We probe that the scheme<br />

captures a number of non-trivial transport phenomena such as the negative differential<br />

resistance and rectification effects. It applies to those atomic-scale junctions whose relevant<br />

states for transport are spatially placed on the contact atoms or near the electro<strong>de</strong>s.<br />

[1] V. M. García-Suárez and J. Ferrer, Nonequilibrium transport response from equilibrium<br />

transport theory, Phys. Rev. B. 86 125456 (2012)<br />

__________________________________________________________________________<br />

Quantum chaos in disor<strong>de</strong>red graphene<br />

Spiros Evangelou<br />

University of Ioannina, Physics Department, Ioannina-45110 Greece<br />

I shall report on the energy-level statistics in disor<strong>de</strong>red graphene lattices of various<br />

shapes[1] close to the Dirac point. The level-spacing distribution function, shown for various<br />

flakes with armchair, zigzag and Klein edges, will be consistent with weakly chaotic behavior.<br />

The obtained level-spacing distribution is also related to critical fractal eigenstates while<br />

An<strong>de</strong>rson localization occurs for strong disor<strong>de</strong>r.<br />

[1] H.Amanatidis, I.Kleftogiannis, D.E.Katsanos and S.N.Evangelou (to be submitted).<br />

.

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