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.
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Received: 26 March 1998 / Accepted: 9 June 1998
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Zavodinsky, V., Kuyanov, I. & Chukurov, E. Computer study of boron and phosphorus at the Si(100)̶2 ╳ 1 surface. Eur. Phys. J. B 6, 273–276 (1998). https://doi.org/10.1007/s100510050549
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DOI: https://doi.org/10.1007/s100510050549