Ab initio investigation of the I–VI–V characteristics of the phenoxynaphthacenequinone-based optical molecular switch

By applying non-equilibrium Green's function formalism combined with first-principles density functional theory, we investigate the electron transport properties of the phenoxynaphthacenequinone-based optical molecular switch. The molecule comprises the switch can convert between a trans and an ana form upon photoexcitation. We find the current through the ana form is significantly higher than that through the trans form. The physical origin of the switching behavior is interpreted based on the location of frontier molecular orbitals and the HOMO–LUMO gap. The switching performance can be improved to some extent through suitable donor and acceptor substituents.