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Title: {ital Ab initio} pseudopotential calculations of B diffusion and pairing in Si

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.}

Authors:
; ; ;  [1];  [2]
  1. Lawrence Livermore National Laboratory, University of California, Livermore, California 94551 (United States)
  2. Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey 07974 (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
OSTI Identifier:
286721
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 54; Journal Issue: 7; Other Information: PBD: Aug 1996
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; SILICON; BORON ADDITIONS; DOPED MATERIALS; DIFFUSION; BINDING ENERGY; INTERSTITIALS; PAIRING ENERGY; PSEUDOPOTENTIAL

Citation Formats

Zhu, J, dela Rubia, T D, Yang, L H, Mailhiot, C, and Gilmer, G H. {ital Ab initio} pseudopotential calculations of B diffusion and pairing in Si. United States: N. p., 1996. Web. doi:10.1103/PhysRevB.54.4741.
Zhu, J, dela Rubia, T D, Yang, L H, Mailhiot, C, & Gilmer, G H. {ital Ab initio} pseudopotential calculations of B diffusion and pairing in Si. United States. doi:10.1103/PhysRevB.54.4741.
Zhu, J, dela Rubia, T D, Yang, L H, Mailhiot, C, and Gilmer, G H. Thu . "{ital Ab initio} pseudopotential calculations of B diffusion and pairing in Si". United States. doi:10.1103/PhysRevB.54.4741.
@article{osti_286721,
title = {{ital Ab initio} pseudopotential calculations of B diffusion and pairing in Si},
author = {Zhu, J and dela Rubia, T D and Yang, L H and Mailhiot, C and Gilmer, G H},
abstractNote = {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.}},
doi = {10.1103/PhysRevB.54.4741},
journal = {Physical Review, B: Condensed Matter},
number = 7,
volume = 54,
place = {United States},
year = {1996},
month = {8}
}