Decomposition of $\mathrm{Si}{\mathrm{H}}_{3}$ to $\mathrm{Si}{\mathrm{H}}_{2}$ on Si(100)-$(2\ifmmode\times\else\texttimes\fi{}1)$

Decomposition of $Si H_{3}$ to $Si H_{2}$ on Si(100)- $(2 \times 1)$

Freda C. H. Lim, E. S. Tok, and H. Chuan Kang

Phys. Rev. B 74, 205333 – Published 28 November 2006

Abstract

The decomposition energetics of the silyl group into silylene and hydrogen on the Si(100)- $(2 \times 1)$ surface was studied using pseudopotential density functional calculations. The results provided insight on the relative stability of the adsorption configurations of silylene in the presence of different coverages of coadsorbed hydrogen. We find that the prevalence of the intrarow silylene on the growth surface is a result of both thermodynamics and kinetics. Our results also suggest that both the silylene group and the hydrogen atom formed by silyl decomposition acquire frustrated translational energy in the exit valley of the decomposition pathway. In particular, the hydrogen atom is approximately $0.5 eV$ more energetic than the thermal energy. This is consistent with observations made in scanning tunnel microscope images that show the dissociating hydrogen atom migrating away from the decomposition site.

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Received 10 May 2006

DOI:https://doi.org/10.1103/PhysRevB.74.205333

Authors & Affiliations

Freda C. H. Lim¹, E. S. Tok², and H. Chuan Kang^1,*

¹Department of Chemistry, National University of Singapore, 10 Kent Ridge Crescent, Singapore 119260, Singapore
²Department of Physics, National University of Singapore, 10 Kent Ridge Crescent, Singapore 119260, Singapore

^*Corresponding author. Email address: chmkhc@nus.edu.sg

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Vol. 74, Iss. 20 — 15 November 2006

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Physical Review B

covering condensed matter and materials physics

Decomposition of $Si H_{3}$ to $Si H_{2}$ on Si(100)- $(2 \times 1)$

Freda C. H. Lim, E. S. Tok, and H. Chuan Kang

Phys. Rev. B 74, 205333 – Published 28 November 2006

Abstract

Authors & Affiliations

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Physical Review B

covering condensed matter and materials physics

Decomposition of SiH3 to SiH2 on Si(100)-(2×1)

Freda C. H. Lim, E. S. Tok, and H. Chuan Kang

Phys. Rev. B 74, 205333 – Published 28 November 2006

Abstract

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Decomposition of $Si H_{3}$ to $Si H_{2}$ on Si(100)- $(2 \times 1)$