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Correlation between migration mechanisms and small diffusion coefficient pre-factors for small dopant impurities in silicon

Dopant impurity migration paths and activation energies for self-interstitial-assisted migrations have been investigated based on first-principles and critical-path calculations. The calculated results reveal that B migration pathways have several choices. The present migration mechanisms suggest that B diffusion by the interstitially mechanism can show a small pre-exponential factor, while dopant impurities migrating by interstitial mechanisms can show large pre-exponential factors, corresponding to reported experimental results.