Electronic structure of BN nanotubes with intrinsic defects NB and BN and isoelectronic substitutional impurities PN, AsN, SbN, InB, GaB, and AlB

The effect of intrinsic defects and isoelectronic substitutional impurities on the electronic structure of boron-nitride (BN) nanotubes is investigated using a linearized augmented cylindrical wave method and the local density functional and muffin-tin approximations for the electron potential. In this method, the electronic spectrum of a system is governed by a free movement of electrons in the interatomic space between cylindrical barriers and by a scattering of electrons from the atomic centers. Nanotubes with extended defects of substitution NB of a boron atom by a nitrogen atom and, vice versa, nitrogen by boron BN with one defect per one, two, and three unit cells are considered. It is shown that the presence of such defects significantly affects the band structure of the BN nanotubes. A defect band pi(B, N) is formed in the optical gap, which reduces the width of the gap. The presence of impurities also affects the valence band: the widths of s, sp, and p, bands change and the gap between s and sp bands is partially filled. A partial substitution of the N by P atoms leads to a decrease in the energy gap, to a separation of the Ds(P) band from the high-energy region of the s(B, N) band, as well as to the formation of the impurity D pi(P) and D pi*(P) bands, which form the valence-band top and conduction-band bottom in the doped system. The influence of partial substitution of N atoms by the As atom on the electronic structure of BN nanotubes is qualitatively similar to the case of phosphorus, but the optical gap becomes smaller. The optical gap of the BN tubule is virtually closed due to the effect of one Sb atom impurity per translational unit cell, in contrast to the weak indium-induced perturbation of the band structure of the BN nanotube. Introduction of the one In, Ga or Al atom per three unit cells of the (5, 5) BN nanotube results in 0.6eV increase of the optical gap. The above effects can be detected by optical and photoelectron spectroscopy methods, as well as by measuring electrical properties of the pure and doped BN nanotubes. They can be used to design electronic devices based on BN nanotubes. (c) 2008 Published by Elsevier Ltd.