Hydrogen and (formula presented) defects at the (formula presented) interface: an ab initio cluster study

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Abstract

Employing ab initio density functional methods and atomistic cluster models, we investigate the properties of (Formula presented) defects and their interactions with hydrogen at the (Formula presented) interface. Our calculated hyperfine parameters agree quantitatively with experiments indicating that the (Formula presented) defect is a silicon dangling bond at the silicon side of the interface. We calculate the local minimum energy structures for one and two hydrogen atoms interacting with the (Formula presented) defect. From these calculations, we derive reaction energies for (Formula presented) adsorption and H desorption. Comparing our results to experimentally derived activation barriers, we suggest different atomistic mechanisms for the observed reactions.

Original languageEnglish (US)
Pages (from-to)2631-2637
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume60
Issue number4
DOIs
StatePublished - Jan 1 1999

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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