Regensburg 2016 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 74: Transport: Molecular Electronics and Photonics 1 (Joint session of CPP, DS, HL, MA, O and TT, organized by TT)
HL 74.7: 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)