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

Fedwa El-Mellouhi*, Normand Mousseau, Pablo Ordejón

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

86 Citations (Scopus)

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 0.40 eV in agreement with experimental results. Competing mechanisms are identified, such as the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.

Original languageEnglish
Article number205202
Pages (from-to)205202-1-205202-9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number20
DOIs
Publication statusPublished - Nov 2004
Externally publishedYes

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