The electron-density functional and pseudopotential methods were used to study the effects of H and pressure on the formation of vacancies and divacancies in Si. It was shown that the formation energy of vacancies could be reduced by 1.8–3.5eV and that of divacancies by 2.0–5.4eV in the presence of H. As a result, the spontaneous generation of vacancies and vacancy-containing complexes became possible at high concentrations of H. At the same time, the presence of H makes Si less sensitive to pressure and, at high H concentrations, could completely suppress the tendency toward additional formation of vacancies in the sample exposed to pressure.

Effects of Pressure and Hydrogen on the Formation of Vacancies and Divacancies in Crystalline Silicon. V.G.Zavodinsky, A.A.Gnidenko, A.Misiuk, J.Bak-Misiuk: Semiconductors, 2004, 38[11], 1241-4