Berlin 2015 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 80: Transport: Molecular Electronics (joint session with TT, CPP, HL, MA, O)

CPP 80.6: Talk

Friday, March 20, 2015, 10:45–11:00, H 0110

Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions — •André Erpenbeck¹, Rainer Härtle², and Michael Thoss¹ — ¹Institut für Theoretische Physik und Interdisziplinäres Zentrum für Molekulare Materialien (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen, Germany — ²nstitut für theoretische Physik, Georg-August-Universität Göttingen, Friedrich-Hund-Platz 1, D-37077 Göttingen, Germany

The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The latter mechanism leads to a direct coupling between different electronic states and is referred to as nonadiabatic electronic-vibrational coupling. Employing nonequilibrium Green's functions in combination with the self-consistent Born approximation, we study the influence of nonadiabatic electronic-vibrational coupling in model molecular junctions. Thereby we distinguish between systems with well separated and quasi-degenerate electronic levels. Our results show that the nonadiabatic electronic-vibrational interaction can have a significant influence on the transport properties [1]. The underlying mechanisms are analyzed with respect to the different signatures of nonadiabatic and adiabatic electronic-vibrational coupling, the relevant transport channels, negative differential resistance and quantum interference effects.

[1] A. Erpenbeck et. al., arXiv:1411.5844 (2014)