Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

Fedwa El-Mellouhi, Normand Mousseau, and Pablo Ordejón
Phys. Rev. B 70, 205202 – Published 3 November 2004

Abstract

We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting from a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.40eV in agreement with experimental results. Competing mechanisms are identified, such as the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.

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  • Received 14 August 2003

DOI:https://doi.org/10.1103/PhysRevB.70.205202

©2004 American Physical Society

Authors & Affiliations

Fedwa El-Mellouhi1,*, Normand Mousseau1,†, and Pablo Ordejón2

  • 1Département de physique and Regroupement québécois sur les matériaux de pointe, Université de Montréal, C.P. 6128, succursale Centre-ville, Montréal (Québec), Canada H3C 3J7
  • 2Institut de Ciència de Materiales de Barcelona (CSIC), Campus de la Universitat Autónoma de Barcelona, Bellaterra, E-08193, Barcelona, Spain

  • *Electronic address: f.el.mellouhi@umontreal.ca
  • Electronic address: Normand.Mousseau@umontreal.ca

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Issue

Vol. 70, Iss. 20 — 15 November 2004

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