Microscopic theory of impurity-defect reactions and impurity diffusion in silicon

Roberto Car, Paul J. Kelly, Atsushi Oshiyama, Sokrates T. Pantelides

Research output: Contribution to journalArticlepeer-review

126 Scopus citations


We present the first microscopic calculations of the energetics of impurity-defect reactions and provide a detailed picture of the diffusion mechanisms of dopant impurities in Si. We find that vacancies mediate impurity diffusion via impurity-vacancy pairs. Self-interstitials mediate diffusion by ejecting substitutional impurities into interstitial channels and/or via impurity-self-interstitial pairs. The predicted activation energies for P and Al agree well with measured values in both intrinsic and extrinsic Si.

Original languageEnglish (US)
Pages (from-to)360-363
Number of pages4
JournalPhysical review letters
Issue number4
StatePublished - 1985
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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