Electronic transport properties of zigzag carbon- and boron-nitride-nanotube heterostructures

Using first-principles density functional theory and non-equilibrium Green's function formalism for quantum transport calculation, we have investigated the electronic transport properties of heteronanotubes by joining a zigzag (6,0) carbon nanotube and a zigzag (6,0) boron nitride nanotube with different atomic compositions and joint configurations. Our results show that the atomic composition and joint configuration affect strongly the electronic transport properties. Obvious negative differential resistance behavior and large rectifying behavior are obtained in the heterostructure with certain composition and joint configuration. Moreover, tube length and tube radius can affect strongly the observed NDR and rectifying behaviors. The observed negative differential resistance and rectifying behaviors are explained in terms of the evolution of the transmission spectrum with applied bias combined with molecular projected self-consistent Hamiltonian states analysis.

► Transport properties of heteronanotubes based on zigzag C- and BN-nanotubes are studied.
► Atomic composition and joint configuration affect strongly the transport properties.
► Obvious NDR and large rectifying behaviors are observed under certain conditions.