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TT: Fachverband Tiefe Temperaturen
TT 38: Poster Session Transport
TT 38.23: Poster
Wednesday, March 16, 2011, 14:00–18:00, P3
Ab-initio description of transport through biphenyl-based molecular junctions — •Marius Bürkle1, Fabian Pauly1, and Gerd Schön1,2 — 1Institut für Theoretische Festkörperphysik, Karlsruhe Institute of Technology — 2Institut für Nanotechnologie, Karlsruhe Institute of Technology
Biphenyl molecules serve as prototype systems for transport through single molecule junctions. In combination with experiments, we study the electric and thermoelectric transport properties by means of density functional theory.
We explore the effects of molecular conformation and anchoring groups on the electric transport in biphenyl dithiols, dinitriles, and diamines [1,2,3]. In addition, we show that they have also a strong influence on the thermoelectric properties. Namely, increasing torsion angle generally decreases the thermopower and, through doping via the anchoring groups, HOMO transport for dithiol and diamine linked molecules changes to LUMO transport for dinitriles.
A. Mishchenko, D. Vonlanthen, V. Meded, M. Bürkle, C. Li, I. V. Pobelov, A. Bagrets, J. K. Viljas, F. Pauly, F. Evers, M. Mayor, and T. Wandlowski
Nano Lett. 10, 156 (2010)
A. Mishchenko, L. A. Zotti, D. Vonlanthen, M. Bürkle, F. Pauly, J. C. Cuevas, M. Mayor, and T. Wandlowski
J. Am. Chem. Soc. (2010), accepted
L. Venkataraman, J. E. Klare, C. Nuckolls, M. S. Hybertsen and M. L. Steigerwald, Nature 442, 904-907 (2006).