Abstract
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 C3v 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.
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