Mechanism of oxide deformation during silicon thermal oxidation

Mechanisms of oxide deformation during silicon thermal oxidation are studied by investigating the energetics of intrinsic point defects in the bulk silicon oxide and in the oxide film of the silicon oxide/silicon interface with first-principles calculations. The results suggest that the SiO2 and the SiO interstitials are thought to relate to the deformation of the silicon oxide. Especially, during the silicon oxidation, the SiO interstitial is suggested to be important because it can be formed in the oxide film neighboring to the interface and can enhance the deformation of the oxide films. (c) 2005 Elsevier B.V. All rights reserved.