First-principles studies on switching properties of azobenzene based molecular device

The switching behavior of cis and trans-azobenzene molecular device is studied using DFT method in combination with non-equilibrium Green's function. The peak maximum is found to be more in the density of states spectrum for trans-azobenzene device rather than cis-azobenzene device due to direct link of two phenyl group by N=N bonds. The current voltage characteristics clearly show the closed configuration of cis-azobenzene and open configuration of trans-azobenzene, which is attributed through the HOMO and LUMO level of cis and trans isomers. The observations of the present work give an insight on switching behavior of azobenzene based molecular device in the atomistic level. (C) 2016 Elsevier B.V. All rights reserved.