First-principles calculations were made of the atomic dynamics that were involved in the nucleation and growth of SiO2 precipitates and the oxidation of thin films. A mechanism for the observed emission of Si interstitials was identified, and it was shown that it eliminated electrically active defects without introducing dangling bonds. The results provided an explanation for the low defect density at the Si/SiO2 interface, and suggested the existence of a novel family of electrically active interface defects that were similar to the thermal donors in Si.

Atomic Dynamics and Defect Evolution during Oxygen Precipitation and Oxidation of Silicon M.Ramamoorthy, S.T.Pantelides: Applied Physics Letters, 1999, 75[1], 115-7