Atomic-scale dynamics during silicon oxidation and the properties of defects at the Si-SiO2 interface

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 SiO2 precipitates in Si and the oxidation of Si films. We identi fy the mechanism for the observed emission of Si interstitials and show tha t it eliminates electrically-active defects without introducing dangling bo nds. The results provide an explanation for the low defect density at the S i-SiO2 interface and suggest a novel family of electrically-active interfac e defects that are akin to the 'thermal donors' in Si. (C) 1999 Elsevier Sc ience B.V. All rights reserved.