Electronic Structure of B-doped Diamond : A First-principles Study

概要

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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 1s core 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.