SiO 2 /Si interface structure and its formation studied by large-scale molecular dynamics simulation

T. Watanabe*, K. Tatsumura, I. Ohdomari

*この研究の対応する著者

研究成果: Article査読

63 被引用数 (Scopus)

抄録

We investigated the atomic structure of the SiO 2 /Si interface and the initial oxidation process of Si surfaces using our developed large-scale atomistic simulation technique for Si, O mixed systems. We constructed large-scale SiO 2 /Si(001) interface models (now up to 12,536 atoms in size) by inserting O atoms into Si-Si bonds in crystalline Si substrates from the surface of the models. The resulting SiO 2 /Si models exhibited a compressively strained oxide region near the interface, and reproduced X-ray diffraction peaks compatible with experimental results. Using the large-scale modeling technique, we simulated an atomistic oxidation process where the O atoms were introduced into the Si substrate in one by one so as to minimize the strain energy caused by the insertion of the O atoms. A mostly abrupt change in the composition at the SiO 2 /Si interface was reproduced in this energetic scheme, though the oxidation did not proceed layer by layer as previously reported by many other reports. We found out that the layer-by-layer oxidation phenomenon can be explained by the kinetics of oxidants arriving at the interface through the oxide film.

本文言語English
ページ(範囲)125-133
ページ数9
ジャーナルApplied Surface Science
237
1-4
DOI
出版ステータスPublished - 2004 10月 15

ASJC Scopus subject areas

  • 化学 (全般)
  • 凝縮系物理学
  • 物理学および天文学(全般)
  • 表面および界面
  • 表面、皮膜および薄膜

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