Boron atoms in the subsurface layers of diamond: Quantum chemical modeling

Abstract

Results from quantum-chemical modeling of the configurations of boron impurities and BV complexes of “boron + monovacancy” on diamond surface C(100)–(2 × 1) are presented with their positions varied in subsurface layers. The geometric, electronic, and energy characteristics of these configurations are calculated. It is shown that the most stable BV complexes are complex defects consisting of an impurity defect in the fourth layer and an intrinsic defect in the third layer. The bonding energy of a hydrogen atom and a surface containing the most stable of the studied defects is estimated.