Electronic structure of B-doped diamond: A first-principles study

Electronic structure of B-doped diamond is studied based on first-principles calculations with supercell models for substitutional and interstitial doping at 1.5–3.1 at.% B concentrations. Substitutional doping induces holes around the valence-band maximum in a rigid-band fashion. The nearest neighbor C site to B shows a large energy shift of 1score state, which may explain reasonably experimental features in recent photoemission and X-ray absorption spectra. Doping at interstitial Td site is found to be unstable compared with that at the substitutional site.