Regensburg 2016 – scientific programme

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DS: Fachverband Dünne Schichten

DS 41: Transport: Molecular Electronics and Photonics I
(Joint session of CPP, DS, HL, MA, O and TT, organized by TT)

DS 41.7: Talk

Thursday, March 10, 2016, 11:00–11:15, H23

Simulation of Electron Transport through Graphene-Molecule Junctions — •Susanne Leitherer¹, Uwe Frank¹, Konrad Ullmann², Pedro B. Coto¹, Heiko Weber², and Michael Thoss¹ — ¹Institute for Theoretical Physics and Interdisciplinary Center for Molecular Materials, University Erlangen-Nürnberg — ²Chair of Applied Physics and Interdisciplinary Center for Molecular Materials, University Erlangen-Nürnberg

Charge transport in single-molecule junctions with graphene electrodes is investigated using a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular, we study covalently bonded molecule-graphene junctions as well as junctions, where the molecule is weakly bonded to graphene by van der Waals interaction [1]. Considering different examples for molecular bridges between graphene electrodes, we analyze the transmission probability and current-voltage characteristics. In junctions with zigzag terminated graphene electrodes, we find edge states, which can induce additional transport channels [2]. Furthermore, local conductance properties are investigated in the nanojunctions.
K. Ullmann et al., Nano Lett. 15, 3512 (2015)
I. Pshenichnyuk et al., J. Phys. Chem. Lett. 5, 809 (2013)