Abstract
Defect reactions pertaining to interfaces are investigated using a first-principles total-energy approach. Interesting results on the atomic structures of interstitial and and in are presented. Three center hydrogen bonding is found to play a significant role in the stabilization of all these molecules. The relative stabilities of and in Si and H-induced diffusion of oxygen from into Si, oxygen vacancy-interstitial pair formation under electron injection conditions, and Si vacancy and interstitial defects in are examined.
- Received 23 April 2001
DOI:https://doi.org/10.1103/PhysRevB.64.195403
©2001 American Physical Society