{ital Ab initio} pseudopotential calculations of B diffusion and pairing in Si
- Lawrence Livermore National Laboratory, University of California, Livermore, California 94551 (United States)
- Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey 07974 (United States)
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.}
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 286721
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 54, Issue 7; Other Information: PBD: Aug 1996
- Country of Publication:
- United States
- Language:
- English
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