TY - JOUR
T1 - Novel pathways for elimination of chlorine atoms from growing Si(100) surfaces in CVD reactors
AU - Kunioshi, Nílson
AU - Hagino, Sho
AU - Fuwa, Akio
AU - Yamaguchi, Katsunori
N1 - Funding Information:
This research has been partially supported by a Mitsubishi Materials Corporation / Waseda University Joint Cooperation Grant. Appendix A
Funding Information:
This research has been partially supported by a Mitsubishi Materials Corporation/Waseda University Joint Cooperation Grant.
Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2018/5/31
Y1 - 2018/5/31
N2 - 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.
AB - 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.
KW - Reaction dynamics
KW - Silicon epitaxial growth
KW - Surface chemistry
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U2 - 10.1016/j.apsusc.2018.02.035
DO - 10.1016/j.apsusc.2018.02.035
M3 - Article
AN - SCOPUS:85042018132
SN - 0169-4332
VL - 441
SP - 773
EP - 779
JO - Applied Surface Science
JF - Applied Surface Science
ER -