A comparable study of structural models and donor levels for S doping and B–S co-doping in diamond

Highlights: • The structural model of B-S co-doping in diamond is predicted. • The B-S co-doped diamond has the deep donor level. • The B-S co-doped diamond shows localized electron distribution near the dopants. In this study, we predict two kinds of stable structural models of B–S co-doped diamond through molecular dynamic simulations and geometrical optimization by density functional theory. The bond lengths and electron distribution near the dopants are similar with those of substitutional S in diamond with C_3v symmetry. The B–S co-doped diamond shows the deep donor level, which is mainly contributed by the dopants and adjacent C atoms. Furthermore, the structures show the localized electron distribution near the dopants from the lone-pair electron around S atom.