Self-interstitial–hydrogen complexes in silicon

B. Hourahine, R. Jones, S. Öberg, P. R. Briddon

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Abstract

The vibrational properties of interstitial silane ( SiH 4 ) i and silyl ( SiH 3 ) i molecules in crystalline silicon are calculated using a first-principle, cluster-based, spin-polarized local-density method. The Si-H stretch modes are found to be redshifted by ∼ 300 cm − 1 from those of the isolated molecule, which lie around 2200 cm − 1 . These results refute recent suggestions that modes observed around 2200 cm − 1 , and previously assigned to hydrogenated vacancy defects, are due to these interstitial molecules.
Original languageEnglish
Article number15729
Number of pages4
JournalPhysical Review B (Condensed Matter)
Volume59
Issue number24
DOIs
Publication statusPublished - 15 Jun 1999

Keywords

  • crystalline silicon
  • molecules
  • Si-H stretch modes
  • isolated molecule

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