Eur. Phys. J. B 6, 273-276 (1998)
https://doi.org/10.1007/s100510050549

Computer study of boron and phosphorus at the Si(100)-2x1 surface

Institute for Automation, Far Eastern Branch of the Russian Academy of Sciences, 5 Radio, 690041, Vladivostok, Russia

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Received: 26 March 1998
Accepted: 9 June 1998
Published online: 15 November 1998

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)–2x1 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.