Regensburg 2016 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 24: Carbon-based Nanostructures

HL 24.2: Vortrag

Dienstag, 8. März 2016, 09:45–10:00, H14

Electronic transport properties of diamondoids within a gold nanojunction — Bibek Adhikari, Ganesh Sivaraman, and •Maria Fyta — Institute for Computational Physics , University of Stuttgart, Germany

Diamondoids are tiny hydrogen terminated diamond-like cages with tunable optoelectronic properties. These nanometer sized nanostructures, as well as their derivatives have been proposed as potential candidates for molecular electronics. For such an application, it is essential for diamondoids, when placed between electrodes, to facilitate electronic transport. In this work, we aim to shed light to this direction and reveal the electronic transport properties of diamondoids in a Au(111) nanojunction. The diamondoids need to be modified on either ends with functional groups in order to efficiently attach on the gold electrodes. Accordingly, the diamondoids will be attached through functional units to Au(111) electrodes. We will begin with diamantane and continue up to tetramantane. Two functional groups are chosen for grafting the diamondoid on the gold electrodes of the break junction: (a) a thiol group, and (b) a carbene molecule. Our work is based on quantum-mechanical simulations within the density functional theory (DFT) approach. The quantum transport calculations are carried out using the DFT approach together with the non-equilibrium Greens functions formalism. The electronic and transport properties of the gold electrodes including the functionalized diamondoids are presented based on this approach. Our results are highly relevant to molecular electronics and sensing devices.