Exchange of deeply trapped and interstitial hydrogen in silicon

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Using ab initio density-functional calculations, we examine possible exchange mechanisms between an interstitial hydrogen atom and a deeply bound H at a silicon-hydrogen bond. We determine a low-energy pathway for exchange, which involves an intermediate, metastable (Formula presented) complex with both hydrogen atoms strongly bound to the silicon atom. The energy barrier for the exchange process is (Formula presented) consistent with observations of hydrogen-deuterium exchange in (Formula presented) films.

Original languageEnglish (US)
Pages (from-to)5493-5497
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number8
StatePublished - 1999

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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