Boron and nitrogen codoping effect on transport properties of carbon nanotubes

Abstract : This paper reports a theoretical study of the effect of boron and nitrogen codoping on the transport properties of carbon nanotubes (CNTs) at the mesoscopic scale. A new tight-binding parametrization has been set up, based on density functional theory calculations, that enables a reliable description of the electronic structure of realistic BN-doped CNTs. With this model, we have carried out a deep analysis of the electronic mean free path (MFP) exhibited by these nanostructures. The MFP is highly sensitive to the geometry of the scattering centers. We report that the relative distance between B and N atoms in the network influences drastically the electronic conduction. Moreover, we point out that the scattering induced by small hexagonal BN domains in the carbon network is less important than the BN-pair case.