Silicon-kicking-out mechanism in initial oxide formation on hydrogen-terminated silicon 100/surfaces

The initial oxide formation process on hydrogen-terminated Si 100.surfaces and the creation of interstitial Si atoms during oxidation are studied by using a first-principles method. The results suggest that oxide regions tend to form islands. It is also found that Si atoms are preferably kicked out of the surface during the oxidation to release stress induced by the oxidation. An atomic model for the Si-kicking-out process is proposed and its microscopic origin is discussed. q1998 Elsevier Science B.V. All rights reserved