Activation energies for diffusion of defects in silicon: The role of the exchange-correlation functional

Stefan K. Estreicher, Daniel J. Backlund, Christian Carbogno, Matthias Scheffler

Research output: Contribution to journalArticle

26 Scopus citations

Abstract

DFT calculations were used to determine the activation energies (E a values) for the diffusion of defects such as O atoms (O i 0 red sphere in the picture) in silicon (blue spheres). The migration paths were obtained from the nudged elastic band method. The activation energies calculated with four exchange-correlation functionals (E xc) were compared to experimental data. The E a values of "atomic-like" interstitials are mostly independent of E xc, but those of strongly bound impurities are sensitive to the choice of E xc.

Original languageEnglish
Pages (from-to)10221-10225
Number of pages5
JournalAngewandte Chemie - International Edition
Volume50
Issue number43
DOIs
StatePublished - Oct 17 2011

Keywords

  • defect diffusion
  • density functional calculations
  • exchange-correlation functional
  • semiconductors
  • silicon

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