(100) Silicon oxidation:: first principle investigation of basic mechanisms

First principle calculations are applied to the properties of both atomic and molecular oxygen on (100) silicon surface and in the bulk silicon. It is shown that either in the interior or on the surface, the oxidation process is promoted by the presence of atomic oxygen as the reaction is not thermally activated. In all the cases studied (at 0 It temperature), oxidation is limited by the molecular oxygen decomposition. Thus adsorption sites for atomic oxygen are described. We show how these sites give an insight in the dynamics of intrinsic interface defect generation already described in literature. (C) 1999 Elsevier Science B.V. All rights reserved.