Rectifying and negative differential resistance behaviors induced by asymmetric electrode coupling in Pyrene-based molecular device

By applying nonequilibrium Greenʹs functions in combination with density-functional theory, we investigate the effect of asymmetric electrode coupling on electronic transport properties in a Pyrene-based molecular device. The results show that rectifying behaviors can be tuned by changing the coupling degree between Pyrene molecule and electrode. Moreover, negative differential resistance behavior can also be observed in this model. The mechanisms for these interesting phenomena are suggested.