Rectifying behaviors of an Au/(C20)2/Au molecular device induced by the different positions of gate voltage

Abstract

The electronic transport properties of a gated Au/(C₂₀)₂/Au molecular device are studied using nonequilibrium Green's function in combination with density functional theory. The results show that different applied positions of the external transverse gate voltage can effectively tune the current–voltage (I–V) characteristic of molecular devices. Rectifying behaviors of the device can be realized when the gate voltage is applied asymmetrically on the left C₂₀ molecule, and the rectification directions can also be modulated by the positive or negative value of the gate voltage. These results provide an important theoretical support to experiments and the design of a molecular rectifier.