The I–V characteristics of the butadienimine-based optical molecular switch: An ab initio study

By applying nonequilibrium Green’s function formalism combined first-principles density functional theory, we investigate the electronic transport properties of the butadienimine-based optical molecular switch with and without substituents. The influence of HOMO–LUMO gaps and the spatial distributions of molecular orbitals on the electronic transport through the molecular device are discussed in detail. Theoretical results show that the donor/acceptor substituent plays an important role in the electronic transport of molecular devices. The switching performance can be improved to some extent through suitable donor and acceptor substituents.