Computer study of boron and phosphorus at the Si(100)̶2 ╳ 1 surface

V.G. Zavodinsky, I.A. Kuyanov and E.N. Chukurov

The European Physical Journal B: Condensed Matter and Complex Systems, 1998, vol. 6, issue 2, 273-276

Abstract: The AM1 semiempirical numerical method combined with the geometry optimization procedure was used to study the energetics of active impurities (B, P) in substitutional positions at the Si(100)-2╳1 surface. It has been found that phosphorus prefers to be in the first layer (in dimers). Boron has the lowest energy in the second layer. Energy profits, counting from the fourth bulk-like layer, for B and P are 1.33 eV and 0.56 eV, respectively. Comparing of the P-Si and P-P dimers energetics has shown that P-Si dimers are more preferable energetically. Copyright EDP Sciences, Springer-Verlag 1998

Keywords: PACS. 82.20.Wt Computational modeling; simulation, (search for similar items in EconPapers)
Date: 1998
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DOI: 10.1007/s100510050549

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