Electronic structure of BN, BP and BAs

The empirical tight-binding method is used to investigate the electronic structure of the zinc-blende boron compounds BN, BP and BAs. Results are given for band structures, ionicity factors and elastic constants. The electronic structure of the boron compounds exhibits features that differ from those of the other III-V materials. In particular we found that these compounds are characterized by a strong cation-anion s-s repulsion effect. The calculated ionicity shows a weak charge transfer effect for BP and BAs which makes these compounds as the prototype covalent materials of the III-V family, while BN is found more ionic. (C) 1998 Elsevier Science B.V. All rights reserved.