SKM 2021 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 24: Poster Session: Transport
TT 24.6: Poster
Donnerstag, 30. September 2021, 13:30–16:00, P
Evolution of Molecular Binding in Mechanically Controlled Break-Junctions — •Lokamani Lokamani1,3, Florian Günther2, Filip Kilibarda3, Jeffrey Kelling1, Guido Juckeland1, Artur Erbe3, and Sibylle Gemming4 — 1Department of Information Services and Computing, HZDR, Dresden, Germany — 2Instituto de Física de São Carlos, Universidade de São Paulo, Brazil — 3Department of Ion Beam Physics and Materials Research, HZDR, Dresden, Germany — 4Institute of Physics, Technische Universität Chemnitz, Chemnitz, Germany
Electrical properties of single molecules can be investigated with extreme precision using atomically sharp metallic electrodes in mechanically controllable break junctions (MCBJs). The current-voltage (IV) characteristics in such junctions are considerably affected by the binding positions of the anchoring groups on the tip-facets and the configuration of the molecule. Hence, characterizing the electronic transport properties during a single tip-tip opening provides interesting insights into the tip-molecule interaction.
Here, we present a novel high-throughput approach to reproduce the time evolution of the electronic transport characteristics. We performed transport calculations using the self-consistent charge scheme of the density-functional-based tight binding approach and the Green's function formalism. In particular, we evaluated the energy level and the coupling of the dominating transport channel using the single level model. In contrast to standard approaches, we consider many thermodynamically relevant configurations.