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First-Principles Study of Interfacial Reaction Atomic Process at Silicon Oxidation

Published online by Cambridge University Press:  10 February 2011

H. Kageshima and
K. Shiraishi
H. Kageshima
Affiliation:
NTT Basic Research Laboratories, Atsugi, Kanagawa 243–01, Japan, kages@aecl.ntt.co.jp
K. Shiraishi
Affiliation:
NTT Basic Research Laboratories, Atsugi, Kanagawa 243–01, Japan, kages@aecl.ntt.co.jp
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Abstract

A theoretical atomic process model of the interfacial oxidation reaction on a silicon substrate is proposed based on first-principles calculation. In the calculation, H-terminated Si(100) surfaces are used for the first approximation of the silicon-oxide/silicon interfaces. The proposed atomic process model is based on the plausible assumption that the remaining stress in the oxidized region is kept at a minimum and does not break the grown Si-O-Si network when the oxidation proceeds. As a natural consequence, Si atoms are emitted from the interface as the oxidation proceeds to release the stress due to substitution of Si-Si bonds by Si-O-Si bonds. This emission is consistent with well-known experiments of oxidation-induced stacking faults and oxidation-enhanced diffusion. Our model presents a microscopic approach for understanding the silicon oxidation process, whereas the widely accepted Deal-Grove model presents a macroscopic one.

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