Ab initio investigation of the I-V characteristics of the butadiene nano-molecular wires: A light-driven molecular switch

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 photoexcitation. We find that the conductance of the two isomers varies dramatically, which suggests that this system has potential application as a molecular device. A detailed analysis of the projection of the density of states (PDOS) and the transmission coefficients T(E) of the system reveals the mechanism of the switch.