Susanne Leitherer: Charge transport in C60-based single-molecule junctions with graphene electrodes

Susanne Leitherer *, Pedro Brana-Coto** and Michael Thoss** *) DTU Nanotech, Denmark  **) University of Erlangen-Nuremberg (FAU), Germany The idea of using single-molecule junctions as components of future nanoelectronic devices has motivated great research efforts by both theoreticians and experimentalists.  Especially graphene has proven a promising electrode material for the construction of such junctions. A number of publications have shown that the realization of nanojunctions with graphene electrodes is feasible (e.g. [1,2]).  In this contribution, charge transport in C60-based single-molecule junctions with graphene electrodes is studied employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory [3]. In particular, the dependence of the transport properties on the conformation of the molecular bridge and the type of termination of the graphene electrodes is investigated.  The results reveal, in agreement with previous experiments [2], a pronounced dependence of the transport properties on the bias polarity, which is rationalized in terms of the electronic structure of the molecule. The importance of graphene edge states for transport depends profoundly on the interface geometry of the junctions. [1] C. Jia et al, Science 352, 1443 (2016) [2] K. Ullmann, P. B. Coto, S. Leitherer, A. Molina-Ontoria, N. Martin, M. Thoss and H. B. Weber, Nano Lett. 15, 3512 (2015) [3] S. Leitherer, P. B. Coto, K. Ullmann, H. B. Weber, and M. Thoss, Nanoscale 9, 7217 (2017) Susanne Leitherer is currently a postdoc in the Theoretical Nanoelectronics group in the Department of Micro- and Nanotechnology at DTU Nanotech in Denmark.  Her main research interests are oriented towards the description of quantum transport, dynamics and nonequilibrium processes in atomistic/molecular systems, including nanoscale devices based on graphene. She completed her PhD in Physics in 2016 at the University of Erlangen-Nuremberg in Germany working on the theory and simulation of charge transport in Carbon-based nanostructures.