1,3-diphenyltriazene as a possible optical molecular switch: A first-principles study

By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of a 1,3-diphenyltriazene-based optical molecular switch. The molecule that comprises the switch can convert between the cis and the trans forms upon photoexcitation. The transmission spectra of two forms are remarkably distinctive. Theoretical results show that the current through the trans form is significantly larger than that through the cis form, which suggests that this system has attractive potential application in future molecular switch technology.