Negative differential resistance behavior in doped C82 molecular devices

By using the first-principle calculations and nonequilibrium Green functions method, the electronic transport properties of molecular devices constructed by C82, C80BN and C80N2 were studied. The results show that the electronic transport properties of molecular devices are affected by doped atoms. Negative differential resistance （NDR） behavior can be observed in certain bias regions for C82 and C80BN molecular devices but cannot be observed for C80N2 molecular device. A mechanism for the negative differential resistance behavior was suggested.