Regensburg 2013 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 21: Transport: Molecular Electronics (joint session TT/CPP/HL/MA)
CPP 21.10: Talk
Wednesday, March 13, 2013, 12:00–12:15, H2
First principles study of charge and heat transport through π-stacked molecules — •Thomas Hellmuth1, Marius Bürkle2, Fabian Pauly3, and Gerd Schön1 — 1Institut für Theoretische Festkörperphysik, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany — 2Nanosystem Research Istitute, National Institute of Advanced Industrial Science and Technology, Japan — 3Theorie der Nanostrukturen, Universität Konstanz, 78457 Konstanz, Germany
We analyze charge and heat transport properties of π-stacked, multilayered
paracyclophane molecules using density functional theory combined with
non-equilibrium Green’s function techniques. The conductance of that class of
molecules was measured in Ref. 1. Beside the elastic conductance we
investigate the not yet measured thermopower and inelastic electron tunneling
spectra (IETS). The transmission eigenchannels show that the current is mainly
carried by the π system of the paracyclophane molecules and by taking into
account different contact geometries, we find that this is independent of the
binding motif. While the conductance decays exponentially with increasing
molecular length, the thermopower increases linearly and may change its
sign. Similarly, we analyze how the IETS and the heat transport depend on the
molecular length and vibrational modes in the specific junction geometries.
[1] S. T. Schneebeli et al. J. Am. Chem. Soc. 133, 2136 (2011)