It was recalled that B in diamond trapped H so as to form passive Bs-H pairs. Boron which trapped two D atoms was speculated to form a shallow donor (0.23 to 0.34eV below the conduction band). First-principles calculations were made here of B complexes with 2 to 4 hydrogen atoms. The binding energy of the second and subsequent H atoms was small, and none of the structures found were shallow donors. A study was also made of the structure of interstitial B, the B-vacancy complex, and their interaction with H.

Boron-Hydrogen Complexes in Diamond. J.P.Goss, P.R.Briddon, S.J.Sque, R.Jones: Physical Review B, 2004, 69[16], 165215 (8pp)