Defect reactions pertaining to Si/SiO2 interfaces were investigated by using a first-principles total-energy approach. Interesting results on the atomic structures of interstitial H+ and OH–, H2O and H3O+ in SiO2 were presented. Three center O–H+–O hydrogen bonding was found to play a significant role in the stabilization of all these molecules. The relative stabilities of H+ and H– in Si and SiO2, H-induced diffusion of O from SiO2 into Si, O vacancy-interstitial pair formation under electron injection conditions, and Si vacancy and interstitial defects in SiO2 were examined.

Intrinsic and H-Induced Defects at Si-SiO2 Interfaces. D.J.Chadi: Physical Review B, 2001, 64[19], 195403 (6pp)