Eur. Phys. J. B (2016) 89: 191
https://doi.org/10.1140/epjb/e2016-60980-2

Regular Article

Electronic transport properties of a quinone-based molecular switch

School of Science, Jiangnan University, Wuxi, Jiangsu 214122, P.R. China

^a e-mail: baoanbian@163.com

Received: 23 December 2015
Received in final form: 19 April 2016
Published online: 5 September 2016

Abstract

In this paper, we carried out first-principles calculations based on density functional theory and non-equilibrium Green’s function to investigate the electronic transport properties of a quinone-based molecule sandwiched between two Au electrodes. The molecular switch can be reversibly switched between the reduced hydroquinone (HQ) and oxidized quinone (Q) states via redox reactions. The switching behavior of two forms is analyzed through their I-V curves, transmission spectra and molecular projected self-consistent Hamiltonian at zero bias. Then we discuss the transmission spectra of the HQ and Q forms at different bias, and explain the oscillation of current according to the transmission eigenstates of LUMO energy level for Q form. The results suggest that this kind of a quinone-based molecule is usable as one of the good candidates for redox-controlled molecular switches.