First-principles study of repeated current switching in a bimolecular device

Using nonequilibrium Green’s functions in combination with the first-principles density-functional theory, we investigate electronic transport properties of a bimolecular device consisting of two parallel placed phenalenyl molecules. When the two molecules get close enough, the currents of this bimolecular device could switch repeatedly by the mechanical strain. The deeper analysis indicates that the overlapping region size sensibly alters the coupling and charge transfer between the two parallel π-conjugated molecules is a very important factor for this behavior.

► We model a bimolecular device consisting of two parallel placed phenalenyl molecules. ► The currents could switch repeatedly by the mechanical strain. ► The overlapping region size sensibly alters the coupling and charge transfer between the two parallel π-conjugated molecules.