Atomic-scale dynamics during silicon oxidation and the properties of defects at the Si–SiO 2 interface

Abstract

We describe first-principles calculations in terms of which we arrive at a unified description of the atomic dynamics that underlie the nucleation and growth of SiO 2 precipitates in Si and the oxidation of Si films. We identify the mechanism for the observed emission of Si interstitials and show that it eliminates electrically-active defects without introducing dangling bonds. The results provide an explanation for the low defect density at the Si–SiO 2 interface and suggest a novel family of electrically-active interface defects that are akin to the ‘thermal donors’ in Si.