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

2004; American Physical Society; Volume: 70; Issue: 20 Linguagem: Inglês

10.1103/physrevb.70.205202

1550-235X

Fedwa El‐Mellouhi, Normand Mousseau, Pablo Ordejón,

Silicon Nanostructures and Photoluminescence

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 $0.40\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ in agreement with experimental results. Competing mechanisms are identified, such as the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.