ANALYSIS OF SI-H, SI-O-H AND SI-O-O-H DEFECTS IN SIO2 THIN-FILM BY MOLECULAR-ORBITAL METHOD

Energy states of hydrogen-related defects in SiO2 such as Si-H, Si-O-H and Si-O-O-H have been studied by theoretical analysis using molecula r orbital (MO) calculation. The theoretical analyses have been carried out using both the semiempirical and ab-initio MO methods, and the ab -initio MO calculation results shows that the transition energy from t he excited-singlet state to the ground state is 3.89 eV in a Si-O-O-H cluster. This value is close to that of the photoluminescence peak ene rgy measured in the SiO2 film grown by photo-induced chemical vapor de position. The strengths of the hydrogen bonds with Si and Si-O have be en investigated, and it was found that Si-OH is more stable than Si-H.