Hydrogen molecules in silicon located at interstitial sites and trapped in voids

B. Hourahine, R. Jones, S. Öberg, R. C. Newman, P. R. Briddon, E. Roduner

Research output: Contribution to journalArticle

93 Citations (Scopus)

Abstract

The vibrational modes of H 2 molecules in Si are found using a first-principles method and compared with recent experimental investigations. The isolated molecule is found to lie at a T d interstitial site, oriented along [011] and is infrared active. The rotational barrier is at least 0.17 eV. The molecular frequency is a sensitive function of cage size and increases to lie close to the gas value for cages about 50% larger than the T d site. It is suggested that Raman-active modes around 4158 cm − 1 are due to molecules within voids.
LanguageEnglish
Article numberR12666
Number of pages4
JournalPhysical Review B (Condensed Matter)
Volume57
Issue number20
DOIs
Publication statusPublished - 15 May 1998

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Silicon
voids
Hydrogen
interstitials
Molecules
silicon
hydrogen
molecules
vibration mode
Gases
Infrared radiation
gases

Keywords

  • molecules
  • isolated molecule
  • rotational barrier
  • Raman-active modes

Cite this

Hourahine, B. ; Jones, R. ; Öberg, S. ; Newman, R. C. ; Briddon, P. R. ; Roduner, E. / Hydrogen molecules in silicon located at interstitial sites and trapped in voids. In: Physical Review B (Condensed Matter). 1998 ; Vol. 57, No. 20.
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Hydrogen molecules in silicon located at interstitial sites and trapped in voids. / Hourahine, B.; Jones, R.; Öberg, S.; Newman, R. C.; Briddon, P. R.; Roduner, E.

In: Physical Review B (Condensed Matter), Vol. 57, No. 20, R12666, 15.05.1998.

Research output: Contribution to journalArticle

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T1 - Hydrogen molecules in silicon located at interstitial sites and trapped in voids

AU - Hourahine, B.

AU - Jones, R.

AU - Öberg, S.

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AU - Roduner, E.

PY - 1998/5/15

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

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