The Si-H bond vibrational frequency on the surface of Si multi-vacancies and platelets was estimated by using the ab initio molecular dynamics method. Two forms of H molecule were considered whose vibrational frequencies agreed with experimental ones. One type was in Si multi-vacancies, and the other type was in Si platelets (planar vacancies). From information on the Si-H bond vibrational frequency, and particularly its difference in broadness, it was deduced that the experimental peak frequency was due to H molecules in platelets.

Ab initio Study for Si-H Bond Vibration on the Surface of Silicon Vacancy. M.Nimura, A.Yamada, S.Takami, M.Kubo, A.Miyamoto: Japanese Journal of Applied Physics - 1, 2000, 39[7B], 4292-4