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Author Zhu, J. ♦ dela Rubia, T. D. ♦ Yang, L. H. ♦ Mailhiot, C. ♦ Gilmer, G. H.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ SILICON ♦ BORON ADDITIONS ♦ DOPED MATERIALS ♦ DIFFUSION ♦ BINDING ENERGY ♦ INTERSTITIALS ♦ PAIRING ENERGY ♦ PSEUDOPOTENTIAL
Abstract The {ital ab} {ital initio} pseudopotential method was used to study the boron diffusion and pairing process in crystalline silicon. The results show that substitutional B attracts interstitial Si with a binding energy of 1.1 {plus_minus} 0.1 eV. We show that B diffusion is significantly enhanced in the presence of the Si interstitial due to the substantial lowering of the migrational barrier through most likely a kick-out mechanism. The resulting mobile boron can also be trapped by another substitutional boron with a binding energy of 1.8 {plus_minus} 0.1 eV, forming an immobile and electrically inactive two-boron pair along a {l_angle}001{r_angle} direction. It is also found that the pairing of these two boron atoms involves the trapping of a Si interstitial. Alternatively, two B pairs that do not trap the Si interstitial were found to be energetically unfavorable. All of these findings are consistent with experimental results. {copyright} {ital 1996 The American Physical Society.}
ISSN 01631829
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-08-01
Publisher Department Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publisher Place United States
Journal Physical Review, B: Condensed Matter
Volume Number 54
Issue Number 7
Organization Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)


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