Intrinsic and H-induced defects at Si-SiO interfaces - art. no. 195403

Defect reactions pertaining to Si-SiO2 interfaces are investigated using a fi-rst-principles total-energy approach. Interesting results on the atomic structures of interstitial H+ and OH-, H2O, and H3O+. in SiO2 are presented . Three center O-H+-O hydrogen bonding is 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 oxygen from SiO2, into Si, o xygen vacancy-interstitial pair formation under electron injection conditio ns, and Si vacancy and interstitial defects in SiO2, are examined.