The current understanding of S doping in diamond was described, mainly from the theoretical point of view. Published experimental results were introduced and 2 fundamental problems were addressed. One was whether an isolated substitutional S donor (Ssub) in diamond was shallower than its P counterpart (Psub). The other was whether Ssub had a lower formation energy than Psub. Recent theoretical studies (one quantum-chemical and 2 density-functional) were reviewed in order to point out that theoretical results concerning these problems had not yet converged. Results of density-functional calculations were presented here for Ssub, and for complexes of Ssub with H as well as with N or B, and/or a vacancy.

Theoretical Studies of Sulfur and Sulfur-Hydrogen Complexes in Diamond. T.Miyazaki: Physica Status Solidi A, 2002, 193[3], 395-408