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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 80: Transport: Molecular Electronics (joint session with TT, CPP, HL, MA, O)

CPP 80.1: Vortrag

Freitag, 20. März 2015, 09:30–09:45, H 0110

Phononic and thermoelectric properties of π-stacked molecular junctions — •Thomas Hellmuth^1,3, Marius Bürkle², and Fabian Pauly¹ — ¹Theorie der Nanostrukturen, Universität Konstanz, 78457 Konstanz, Germany — ²Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, Japan — ³Institut für Theoretische Festkörperphysik, Karlsruhe Institute of Technology, 76131 Karlsruhe,Germany

We present our newly developed approach to compute phonon thermal transport through nanosystems from first principles using density functional theory combined with non-equilibrium Green’s function techniques. Combining both electron and phonon transport, we analyze the heat transport and thermoelectric properties of π-stacked paracyclophane molecules contacted to gold electrodes [1]. We show that, depending on temperature, the phononic contribution to the heat conductance is a factor of about 5 larger than the electronic one. By calculating the thermoelectric coefficients in linear response, we estimate the figure of merit ZT of the single-molecule junctions for different molecular lengths and substituents.

[1] M. Bürkle, T. J. Hellmuth, F. Pauly, Y. Asai, submitted.