Abstract
We use first-principles calculations to investigate the atomic geometries and formation energies of vacancies (VN,VB) and antisites (BN,NB) in cubic boron nitride. We find that VN and VB are the most stable defects in p-type and n-type conditions, respectively. They also exhibit intrinsic donor (VN) and acceptor (VB) characters, which makes them good candidates for compensation. The equilibrium geometries show large outward breathing relaxations for both vacancies and for BN, with a slight Jahn–Teller distortion from Td symmetry. For NB in neutral and negatives charge states, we find an off-center distortion, inducing a negative-U behavior.
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