First-principles calculations were made of the energetics of substitutional C and O impurities, as well as complexes involving these impurities and vacancies, in cubic material. It was found that, under B-rich conditions, C and O impurities at N sites (CN, ON) had formation energies which were comparable to, or lower than, those calculated for vacancies. The latter were the lowest-energy intrinsic defects. It was noted that the donor nature of the N vacancy (VN) could be compensated by CN via the formation of a VN-CN complex which had a low formation energy. It was also found that the VB-ON complex had a low formation energy under n-type conditions. On the other hand, the VB-CB complex had a high formation energy under B-rich conditions, and occurred only under N-rich conditions.

Energetics of Carbon and Oxygen Impurities and their Interaction with Vacancies in Cubic Boron Nitride. W.Orellana, H.Chacham: Physical Review B, 2000, 62[15], 10135-41