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Ab Initio Pseudopotential Calculations of Carbon Impurities in Si

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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.

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Authors and Affiliations

  1. Lawrence Livermore National Laboratory, P.O. Box 808, L-412, Livermore, CA, 94551, USA

    Jing Zhu, T. De La Diaz Rubia & Christian Mailhiot

Authors
  1. Jing Zhu
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  2. T. De La Diaz Rubia
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  3. Christian Mailhiot
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Correspondence to Jing Zhu.

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Zhu, J., De La Diaz Rubia, T. & Mailhiot, C. Ab Initio Pseudopotential Calculations of Carbon Impurities in Si. MRS Online Proceedings Library 439, 59–64 (1996). https://doi.org/10.1557/PROC-439-59

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  • DOI: https://doi.org/10.1557/PROC-439-59

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