Electrical Characteristics of C36 Molecular Conductor and Its B- and N-Doped Isomers

Transport properties of C-36 nanocage sandwiched between two Al electrodes is investigated by DFT calculations combined with a nonequilibrium Green's-function technique. Specifically, effects of B and N dopant on the transport properties of the considered cluster are studied. It is found that C-36 nanocage changes from the semi-metallic to the semiconducting state because of the dopants, and their structures dominate their electrical properties. Our obtained results indicate that the presence of a B atom in the C-36 nanocage will increase significantly the current up to two orders of magnitude at higher bias voltage (2.5 V) in comparison with the other counterparts. This is due to an additional resonance peak appeared in the transmission window.