A gate controlled conjugated single molecule diode: Its rectification could be reversed

A gate controlled Au/diphenyldipyrimidinyl/Au single molecule diode is simulated by a tight-binding Hamiltonian combined with Green׳s Function and transport methods. After calculating a number of electronic transport characteristics under various gate voltages, a clear modulation by gate is got and when the positive voltage is high enough, the rectification could be reversed. This is advisable for the designing and building future molecular logic devices and integrated circuits.