Negative Differential Resistance Induced by Intermolecular Interaction in Molecular Device

摘要

Based on nonequilibrium Green's function and first-principles calculation, we investigate the transport properties of the molecule device with a donor-acceptor molecular complex sandwiched between two electrodes. Numerical results show that a negative differential resistance under applied bias can be observed. The mechanism of negative differential resistance is mainly induced by the orbital match of molecule and electrodes as well as intermolecular charge transfer.