Theoretical study of sulfur–hydrogen–vacancy complex in diamond

We present an ab initio study of sulfur (S)–hydrogen (H)–vacancy (V) complexes in diamond. An S–H–V defect may become a much shallower donor than an isolated substitutional S defect when S in the complex is either three or five connected. Upon annealing the S-doped crystal, preferential formation of other deep-level defects would deactivate the shallow S-complex donors.