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Disilane chemisorption on : Molecular mechanisms and implications for film growth rates
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Image of FIG. 1.
FIG. 1.

Schematic illustrations of (a) silicon-silicon bond dissociation and [(b)–(d)] silicon-hydrogen bond dissociation. The curved arrows illustrate the flow of electrons. We show only paths leading to chemisorption at silicon germanium intradimer sites. Similar structures hold for the corresponding interdimer paths and for germanium germanium sites. The larger empty circles denote silicon atoms, the large filled circles denote germanium atoms, and the smaller circles denote hydrogen atoms. We investigate only the cases where the germanium atom is the buckled-up atom at the adsorption site.

Image of FIG. 2.
FIG. 2.

The potential energy curves for the reaction paths investigated for (a) silicon-silicon bond dissociation silicon-hydrogen bond dissociation mechanisms (b) A, (c) B, and (d) C. For each mechanism, the upper panel shows the results for adsorption at a silicon germanium site and the lower panel shows the results for adsorption at a germanium-germanium site. No precursor states were found for any of the paths we examined.

Image of FIG. 3.
FIG. 3.

The potential energy curves for the reaction between adsorbed and an adsorbed hydrogen atom to form an adsorbed and a silane molecule that desorbs from the surface. The calculation was done for a silicon germanium site. Structure 1 is adsorbed and H.


Generic image for table
Table I.

The results for adsorption energy and barrier are tabulated here for each path and adsorption site. For each adsorption site, the first column is the adsorption energy and the second column is the adsorption barrier. For the SiSi site, results from Cheng et al. (Ref. 22) are included for comparison. Energies are in eV.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Disilane chemisorption on SixGe1−x(100)-(2×1): Molecular mechanisms and implications for film growth rates