Dresden 2017 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 75: Poster Session: Transport 1
TT 75.32: Poster
Thursday, March 23, 2017, 15:00–19:00, P2-EG
Simulation of Electron Transport through Graphene-Molecule Junctions — •Dominik Weckbecker1, Susanne Leitherer1, Konrad Ullmann2, Pedro B. Coto1, Heiko B. 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
While most experiments on single-molecule junctions have employed metal electrodes, recent works demonstrate that graphene has a number of advantages over metallic leads [1-2]. In this contribution, we investigate charge transport in graphene-molecule junctions employing a theoretical approach that combines first-principles electronic structure methods with nonequilibrium Green's function transport theory. Specifically, we consider zigzag and armchair graphene terminated leads and two molecule-lead coupling regimes: (i) strong coupling with covalent binding and (ii) weak coupling, in which the molecular bridge is anchored to the leads by weak bonding interactions. We analyze how the different termination of the graphene electrodes and the molecule-lead coupling affects the transport characteristics [3]. The effect of the structure of the molecular bridge on the conductance properties of the junctions is also discussed [1].
[1] K. Ullmann et al., Nano Lett. 15, 3512 (2015)
[2] C. Jia et al., Science 352, 1443 (2016)
[3] I. Pshenichnyuk et al., J. Phys. Chem. Lett. 5, 809, (2013)