A model was considered for the interaction of the hydrogenated vacancy with Si interstitials and various dopants (B, P, As) in crystalline material. Quantum-chemical calculations showed that hydrogenation of the vacancy led to a decrease in mechanical stress, in the crystal lattice near to a vacancy, and thence to a considerable decrease in the energy barrier to interstitial atom incorporation into the vacancy site of the lattice. The potential barriers for incorporation of the interstitial into the site, and for departure of atoms from the site, were calculated as a function of H localization in the vicinity of the vacancy (inside and outside the vacancy), the charge state (H0, H+) of H localized outside of the vacancy and the transport direction (<111>, <110>, <100>) of atoms in and out of the vacancy.

Hydrogen Effect on Enhancement of Defect Reactions in Semiconductors: Example of Silicon and Vacancy Defects. A.N.Nazarov, V.M.Pinchuk, T.V.Yanchuk, V.S.Lysenko, Y.N.Vovk, S.Rangan, S.Ashok, V.Kudoyarova, E.I.Terukov: International Journal of Hydrogen Energy, 2001, 26[5], 521-6