Abstract

The major chemical trends in the deep-energy levels of isolated sp³- bonded substitutional native defects are reported for the first time in boron pnictides. Band structure calculations, based on a second-neighbor tight-binding theory, are presented for BN, BP, and BAs and the results are obtained for the electronic energy states of substitutional (isolated) defects in the Green’s-function framework. For sp³- bonded impurities, a perturbation potential in the modified central-cell atomic like configuration is considered in which the off-diagonal elements in the perturbation matrix are systematically incorporated. Calculated results for the bound electronic states of isolated vacancies in BN are compared and discussed with the experimental data.

© 1995 Optical Society of America