Anomalous shift of the 1075 cm-1 oxygen-hydrogen defect in silicon

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

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

First principles calculations are carried out on i) hydrogen and ii) water molecules trapped near an interstitial oxygen atom in Si. We find that it is possible for these molecules to cause an upward shift in the antisymmetric stretch mode of Oi when H is replaced by D, which could explain the analogous shift in the 1075 cm-1 O-H related local vibrational mode. Both these molecules lead to modes in the 3500-4000 cm-1 region but those of the H2 lie close to those recently detected using Fourier transform infra-red spectroscopy.
LanguageEnglish
Pages277-282
Number of pages6
JournalMaterials Science Forum
Volume258
DOIs
Publication statusPublished - 1997

Fingerprint

Silicon
Hydrogen
Oxygen
Defects
Molecules
shift
defects
silicon
oxygen
hydrogen
molecules
Infrared spectroscopy
vibration mode
oxygen atoms
Fourier transforms
interstitials
infrared spectroscopy
Atoms
Water
causes

Keywords

  • ab initio theory
  • oxygen
  • hydrogen molecule
  • water molecule
  • Si

Cite this

Hourahine, B. ; Jones, R. ; Öberg, S. ; Briddon, P.R. / Anomalous shift of the 1075 cm-1 oxygen-hydrogen defect in silicon. In: Materials Science Forum. 1997 ; Vol. 258. pp. 277-282.
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Anomalous shift of the 1075 cm-1 oxygen-hydrogen defect in silicon. / Hourahine, B.; Jones, R.; Öberg, S.; Briddon, P.R.

In: Materials Science Forum, Vol. 258, 1997, p. 277-282.

Research output: Contribution to journalArticle

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T1 - Anomalous shift of the 1075 cm-1 oxygen-hydrogen defect in silicon

AU - Hourahine, B.

AU - Jones, R.

AU - Öberg, S.

AU - Briddon, P.R.

PY - 1997

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KW - oxygen

KW - hydrogen molecule

KW - water molecule

KW - Si

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DO - 10.4028/www.scientific.net/MSF.258-263.277

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