Theoretical methods were used to study the effect of atomic H upon lattice relaxation near to a vacancy. It was shown that H atoms were localized mainly as second-nearest neighbors of the vacancies on the Si-Si bond, and resulted in a significant extension of the vacancy region. The potential barrier height and its dependence upon the vacancy charge state were calculated, for Frenkel pair annihilation with a hydrogenated vacancy, for the cases of H localization inside and outside the vacancy. The results supported a model for the enhanced annihilation of Frenkel pairs in hydrogenated crystalline Si.

A.N.Nazarov, V.M.Pinchuk, V.S.Lysenko, T.V.Yanchuk: Modelling and Simulation in Materials Science and Engineering, 1996, 4[3], 323-33