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

Abstract

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 C 2v or C 3v symmetry and the nearest-neighbor B pair is used to interpret recent experimental results such as B 1s x-ray photoemission spectroscopy, 11 B nuclear quadruple resonance and B K-edge x-ray absorption spectroscopy, which cannot be explained solely by the isolated substitutional boron.

Superconductivity in CVD diamond films

“…From measurements using NMR, the effective 'isolated boron' concentration that is required to create carriers (holes) was determined; this value is in good agreement with the boron concentration N B = 1.9 × 10 21 cm −3 estimated from angle-resolved photoemission spectroscopy (ARPES) measurements, described in detail in section 8. Thus, to produce a diamond superconductor that exhibits good properties, the B-B and B-H pairs in diamond should be reduced [25][26][27][28][29].…”