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

Abstract

We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting form 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, like the reorientation, and the recombination of dangling bonds by Wooten-Winer-Weaire process.

10 pages, 5 figures, accepted for publication in Pysical review B

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• Extrinsic doping in group IV hexagonal-diamond type crystals
• Atomic and electronic structures of a vacancy in amorphous silicon
• Activated sampling in complex materials at finite temperature: the properly-obeying-probability activation-relaxation technique
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• Evaluating approaches for on-the-fly machine learning interatomic potential for activated mechanisms sampling with the activation-relaxation technique nouveau