Article ID Journal Published Year Pages File Type
1590942 Science and Technology of Advanced Materials 2006 4 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Materials Science Materials Science (General)
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