Coherent electron transport through an azobenzene molecule: A light-driven molecular switch

Chun Zhang, M. -H. Du, H. -P. Cheng, X. -G. Zhang, A. E. Roitberg, J. L. Krause

Published 2013-11-22Version 1

We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photo-excitation. We find that the conductance of the two isomers vary dramatically, which suggests that this system has potential application as a molecular device. A detailed analysis of the band structure of the metal leads and the local density of states of the system reveals the mechanism of the switch.