Electronic energy structure of non-stoichiometric cubic boron nitride

Abstract

In terms of the multiple-scattering theory using the cluster version of the local coherent-potential approximation the electronic energy structures of both stoichiometric and non-stoichiometric cubic boron nitride have been calculated. It was found that vacancies induced in the sublattice of nitrogen in boron nitride resulted in a marked change in the nitrogen p-band, in a noticeable low-energy shift of the total density of electron states of the valence band and in the appearance of additional acceptor energy levels in the region of forbidden energies. The latter explains the twofold increase in the electrical conductivity of non-stoichiometric boron nitride in comparison with stoichiometric boron nitride found experimentally and calculated in the present work. The calculated partial and total densities of electron states of boron nitride have been used to explain the form of its experimental x-ray emission and x-ray photoelectron spectra.

Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration

“…6(a and b). We point out that the clean t-B 4 N 4 system exhibits a semiconductor behaviour with an electronic band gap of 3.89 eV, similar to the t-BN, c-BN and h-BN monolayers, 24,30,56 while after the incorporation of Li atoms, the material has gained a metallic character. Based on the PDOS of the clean t-B 4 N 4 system, it can be clearly seen that the major contribution to VBM and CBM comes from the p-orbitals of B and N atoms.…”