Electronic transport properties in doped C60 molecular devices

By applying nonequilibrium Green's functions in combination with the density-functional theory, we investigate the electronic transport properties of molecular junctions constructed by C-60, C59N, and C59B. The results show that the electronic transport properties of molecular junctions can be modulated by doped atoms. Negative differential resistance behavior can be observed in a certain bias range for C-60 molecular junction but cannot be observed in C59N and C59B molecular junctions. A mechanism is proposed for the doping effect and negative differential resistance behavior.