Novel pathways for elimination of chlorine atoms from growing Si(100) surfaces in CVD reactors

Nílson Kunioshi*, Sho Hagino, Akio Fuwa, Katsunori Yamaguchi

*この研究の対応する著者

研究成果: Article査読

4 被引用数 (Scopus)

抄録

Reactions leading to elimination of chlorine atoms from growing Si(100) surfaces were simulated using clusters of silicon atoms of different sizes and shapes, and at the UB3LYP/6–31 g(d,p) level of theory. The reactions of type SiCl 2 (s) + 2 H 2 (g), where (s) indicates an adsorbed species at the surface and (g) a gas-phase species, were found to proceed in two steps: SiCl 2 (s) + H 2 (g) → SiHCl(s) + HCl(g) and SiHCl(s) + H 2 (g) → SiH 2 (s) + HCl(g), each having activation energies around 55 kcal/mol, a value which is comparable to experimental values published in the literature. In addition, the results suggested that H-passivation of Si(100) surfaces support reactions leading to canonical epitaxial growth, providing a plausible explanation for the convenience of passivating the surfaces prior to silicon deposition. The reactions analyzed here can therefore be seen as important steps in the mechanism of epitaxial growth of Si(100) surfaces.

本文言語English
ページ(範囲)773-779
ページ数7
ジャーナルApplied Surface Science
441
DOI
出版ステータスPublished - 2018 5 31

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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