Electronic structure of boron-doped diamond with B–H complex and B pair

The electronic structure of boron–hydrogen complex and boron pair in diamond are studied by first-principles density-functional calculations with supercell models. The electronic structure calculated for the B–H complexes with C2v or C3v symmetry and the nearest-neighbor B pair is used to interpret recent experimental results such as B 1s x-ray photoemission spectroscopy, 11B nuclear quadruple resonance and B K-edge x-ray absorption spectroscopy, which cannot be explained solely by the isolated substitutional boron.