Journal
PHYSICAL REVIEW B
Volume 70, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.70.205202
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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.
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