Energetic and vibrational analysis of hydrogenated siliconmvacancies above saturation

We present a systematic study on hydrogenated silicon m vacancies above saturation. For each system a global geometry optimization search for low-lying local minima is performed using a newly developed SiH tight binding model. Subsequently a large number of low-energy structures are examined by density functional calculations using a minimal basis set. Finally the energetically favorable structures are reexamined using a systematically extendable basis set with local, semilocal, and hybrid exchange-correlation functionals. Particular attention is paid to the divacancy to which the Raman peak at 3822 cm(-1) associated with the H-2 molecule had previously been assigned. Both the energetics and vibrational analysis of divacancy-related stable configurations suggest a revision of the above conclusion.