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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 30: Transport: Molecular Electronics and Photonics (jointly with CPP, HL, MA, O)

CPP 30.6: Vortrag

Mittwoch, 22. März 2017, 10:45–11:00, HSZ 201

Controlling the conductance of graphene-molecule junctions by proton transfer — •Dominik Weckbecker, Pedro B. Coto, and Michael Thoss — FAU Erlangen-Nürnberg, Institut für Theoretische Physik, Staudtstrasse 7/B2, 91058 Erlangen, Germany

The possibility of using single-molecule junctions as components of nanoelectronic devices has motivated intensive experimental and theoretical research on the underlying transport mechanism in these systems [1]. In this contribution, we investigate from a theoretical perspective intramolecular proton transfer reactions as a mechanism for controlling the conductance state of graphene-based molecular junctions. Employing a methodology that combines first-principles electronic structure calculations with nonequilibrium Green’s function transport theory [1], we show that the proton transfer reaction proceeds via a two-step mechanism and gives rise to several states of the junction with different conductance properties. In addition, we demonstrate that the relative stability of the different conductance states and the energy barriers for the interconversion reactions can be controlled by means of an external electrostatic field. The possibility of using this mechanism for the design of nanomolecular devices such as diodes or switches is also discussed [2,3].

[1] Cuevas, J. C. and Scheer, E., Molecular Electronics, World Scientific Pub. Co., Singapore, 2010

[2] Hofmeister, C. et al., J. Mol. Model. 20, 2163 (2014)

[3] Hofmeister, C. et al., arXiv: 1611.01027v1 (2016)