Regensburg 2016 – scientific programme

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DS: Fachverband Dünne Schichten

DS 49: Transport: Molecular Electronics and Photonics II
(Joint session of CPP, DS, HL, MA, O and TT, organized by TT)

DS 49.1: Talk

Thursday, March 10, 2016, 15:00–15:15, H23

First-principles calculation of the thermoelectric figure of merit for [2,2]paracyclophane-based single-molecule junctions — •Marius Buerkle¹, Fabian Pauly², and Yoshihiro Asai¹ — ¹AIST Tsukuba — ²University Konstanz

Here we present a theoretical study of the thermoelectric transport through [2,2]paracyclophane-based single-molecule junctions [1]. Combining electronic and vibrational structures, obtained from density functional theory (DFT), with nonequilibrium Green’s function techniques allows us to treat both electronic and phononic transport properties at a first-principles level. Paracyclophane derivatives offer a great flexibility in tuning their chemical properties by attaching different functional groups. We show that, for the specific molecule, the functional groups mainly influence the thermopower, allowing us to tune its sign and absolute value. We predict that the functionalization of the bare paracyclophane leads to a largely enhanced electronic contribution ZelT to the figure of merit. Nevertheless, the high phononic contribution to the thermal conductance strongly suppresses ZT. Our work demonstrates the importance to include the phonon thermal conductance for any realistic estimate of the ZT for off-resonant molecular transport junctions.

[1] M. Buerkle et al., PRB 91, 165419 (2015)