Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities

Abstract

The pristine boron nitride nanotubes have a large direct band gap around 5 eV. This band gap can be engineered by doping. We investigate electronic structure of the doped hexagonal boron nitride (5,5) nanotubes using the linearized augmented cylindrical wave method. In particular, this work focuses on systematical study of the band gap and the density of states around the Fermi-level when the nanotubes are doped by intrinsic impurities of two substitutional boron atoms in a super cell and a comparative analysis of the relative stability of three structures studied here. This corresponds to 3.3% of impurity concentration. We calculate 29 configurations of the nanotubes with different positions of the intrinsic impurities in the nanotube. The band gap and density of states around the Fermi level show strong dependence on the relative positions of the impurity atoms. The two defect sub bands called () appear in the band gap of the pristine nanotube. The doped nanotubes possess p-type semiconductor properties with the band gap of 1.3-1.9 eV.

DFT Studies of the Photocatalytic Properties of MoS2-Doped Boron Nitride Nanotubes for Hydrogen Production

“…To correct this inconsistency, we further performed the calculation with the hybrid G 0 W 0 approximation to perform a quasi-particle correction via the many-body perturbation theory approach. A band gap of 5.2 eV was achieved with this method, which is in good agreement with the literature results obtained . Furthermore, the (10, 10) SWBNNT was first doped with MoS 2 , and the resulting electronic properties were determined.…”

“…A band gap of 5.2 eV was achieved with this method, which is in good agreement with the literature results obtained. 26 Furthermore, the (10, 10) SWBNNT was first doped with MoS 2 , and the resulting electronic properties were determined. There were three atoms, one from Mo and two from S elements, that were used to build the doped system, which brought the concentration of the MoS 2 dopant to 6%.…”