Effect of mono-vacancy on transport properties of zigzag carbon- and boron-nitride-nanotube heterostructures

On the basis of first-principles density functional theory and non-equilibrium Green's function technique, we have investigated the effects of a mono-vacancy on the electronic transport properties of the carbon nanotube/boron nitride nanotube heterostructures. The results show that the electronic transport properties are strongly dependent on the position of the mono-vacancy, and the negative differential resistance and rectifying performances can be strengthened or weakened alternately with the position change of the mono-vacancy. Moreover, the performance change is more significant when the mono-vacancy occurs on the carbon nanotube part. These interesting phenomena are explained in terms of the evolution of the transmission spectrum with applied bias combined with molecular projected self-consistent Hamiltonian states analysis.

► Effects of mono-vacancy on transport properties of CNT/BNNT heterostructures are studied.
► Transport properties are strongly dependent on the position of the mono-vacancy.
► NDR and rectifying performances are changed dramatically by the presence of mono-vacancy.