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Atomistic Study of Boron-Doped Silicon

Published online by Cambridge University Press:  10 February 2011

M. Fearn ,
J. H. Jefferson  and
D. G. Pettifor
M. Fearn
Affiliation:
Oxford University, Department of Materials, Parks Road, Oxford OX1 3PH, UK.
J. H. Jefferson
Affiliation:
DRA (Electronics Sector), St. Andrews Road, Great Malvern Worcs WR14 3PS.
D. G. Pettifor
Affiliation:
Oxford University, Department of Materials, Parks Road, Oxford OX1 3PH, UK.
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Abstract

Atomistic simulations using both tight-binding and density-functional approaches have been performed to investigate boron-related defects in silicon. In agreement with experiment, the boron interstitial is shown to be a negative- U center in the sense that its neutral charge state, with an associated Jahn-Teller distortion off the ideal tetrahedral site, is never the ground state for any value of the chemical potential in the gap. The possible consequences for an electron-assisted migration of the interstitial are discussed. We also find the boron substitutional defect to be a next-nearest neighbor of a silicon vacancy in agreement with EPR spectra.

A semi-empirical tight-binding model of the boron-silicon system is validated by direct comparison with the accurate density-functional results and is then used to perform molecular dynamics simulations of boron diffusion at high temperatures. The mobility of the interstitial is found to be strongly charge-state dependent. Termination of the boron interstitial migration path by recombination with a silicon vacancy is shown to be a very likely process with a number of configurations having no barrier to capture when the boron is a near-neighbor of the vacancy.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 551
Copyright
Copyright © Materials Research Society 1996

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