Self-interstitial–hydrogen complexes in silicon

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

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.
LanguageEnglish
Article number15729
Number of pages4
JournalPhysical Review B (Condensed Matter)
Volume59
Issue number24
DOIs
Publication statusPublished - 15 Jun 1999

Fingerprint

Silicon
Hydrogen
interstitials
Molecules
silicon
hydrogen
Silanes
molecules
silanes
Vacancies
suggestion
Crystalline materials
Defects
defects

Keywords

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

Cite this

Hourahine, B. ; Jones, R. ; Öberg, S. ; Briddon, P. R. / Self-interstitial–hydrogen complexes in silicon. In: Physical Review B (Condensed Matter). 1999 ; Vol. 59, No. 24.
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Self-interstitial–hydrogen complexes in silicon. / Hourahine, B.; Jones, R.; Öberg, S.; Briddon, P. R.

In: Physical Review B (Condensed Matter), Vol. 59, No. 24, 15729, 15.06.1999.

Research output: Contribution to journalArticle

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T1 - Self-interstitial–hydrogen complexes in silicon

AU - Hourahine, B.

AU - Jones, R.

AU - Öberg, S.

AU - Briddon, P. R.

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AB - 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.

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KW - molecules

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KW - isolated molecule

UR - http://journals.aps.org/prb/

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DO - 10.1103/PhysRevB.59.15729

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T2 - Physical Review B (Condensed Matter)

JF - Physical Review B (Condensed Matter)

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