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Ab Initio Pseudopotential Calculations of Carbon Impurities In SI

Published online by Cambridge University Press:  15 February 2011

Jing Zhu ,
T. Diaz De La Rubia  and
Christian Mailhiot
Jing Zhu
Affiliation:
Lawrence Livermore National Laboratory, P.O.Box 808, L-412, Livermore, CA 94551, zhul@llnl.gov
T. Diaz De La Rubia
Affiliation:
Lawrence Livermore National Laboratory, P.O.Box 808, L-412, Livermore, CA 94551, zhul@llnl.gov
Christian Mailhiot
Affiliation:
Lawrence Livermore National Laboratory, P.O.Box 808, L-412, Livermore, CA 94551, zhul@llnl.gov
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Abstract

Ab initio planewave pseudopotential method is used to study carbon diffusion and pairing in crystalline silicon. The calculation is performed with a 40 Ry planewave cutoff and 2×2×2 special k-point sampling with a supercell of 64 atoms. It is found that substitutional carbon attracts interstitial Si forming a <001> C interstitial with a large binding energy of 1.45 eV. The interstitial carbon is mobile and can migrate with a migration energy of 0.5 eV. The interstitial carbon can bind further to another substitutional carbon forming a substitutional carbon-interstitutional carbon pair with a binding energy of 1.0 eV. This model is used to understand the effect of high C concentration on the transient enhanced diffusion in Si.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 439: Symposium B – Microstructure Evolution During Irradiation , 1996 , 59
Copyright
Copyright © Materials Research Society 1997

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