Intrinsic point defects in crystalline silicon: Tight-binding molecular dynamics studiesof self-diffusion, interstitial-vacancy recombination, and formation volumes

Phys. Rev. B 55, 14279 – Published 1 June 1997
Meijie Tang, L. Colombo, Jing Zhu, and T. Diaz de la Rubia

Abstract

Tight-binding molecular dynamics simulations are performed to study self-diffusion, interstitial-vacancy recombination, and formation volumes of point defects in crystalline silicon. The results show that (i) self-diffusion is dominated by vacancies (V) at low temperature and by interstitials (I) at high temperature; (ii) interstitial-vacancy recombination at room temperature leads to formation of a metastable I-V complex, which has an annihilation energy barrier of 1.1 eV; (iii) interstitial and vacancy relaxation volumes in silicon are approximately equal in magnitude and opposite in sign.

DOI: http://dx.doi.org/10.1103/PhysRevB.55.14279

© 1997 The American Physical Society

Authors & Affiliations

Meijie Tang

  • Lawrence Livermore National Laboratory, P.O. Box 808, L-268, Livermore, California 94550

L. Colombo

  • Istituto Nazionale per la Fisica della Materia and Dipartimento di Fisica Universit`a di Milano, via Celoria 16, I-20133 Milano, Italy

Jing Zhu and T. Diaz de la Rubia

  • Lawrence Livermore National Laboratory, P.O. Box 808, L-268, Livermore, California 94550

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