Ab initio studies of hydrogen molecules in silicon

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

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

The results of first principles calculations of the structure and vibrational modes of H2 molecules in Si located at i) isolated interstitial sites, ii) bound to oxygen impurities in the silicon and iii) trapped in voids in the lattice are reported. These results are compared with recent experimental investigations. The isolated molecule is found to lie at a T d interstitial site, oriented along [Oil] and is infra-red active. The rotational barrier is at least 0.17 eV. The molecular frequency is a sensitive function of cage size and increases to the gas value for cages about 40% larger than the T d site. We find that it is possible for H2 molecules to cause an upward shift in the antisymmetric stretch mode of Oi; when H is replaced by D, which could explain the anomalous shift in the 1075 cm−1 O-H related local vibrational mode. It is suggested that Raman active modes around 4158 cm−1 are due to molecules within voids.
LanguageEnglish
Title of host publicationHigh-Performance Computing
EditorsR. J. Allan, M. F. Guest, A. D. Simpson, D. S. Henty, D. A. Nicole
Place of PublicationNew York
PublisherSpringer New York
Pages155-163
Number of pages9
ISBN (Print)9781461372110
DOIs
Publication statusPublished - 31 Mar 1999

Fingerprint

silicon
hydrogen
molecules
voids
vibration mode
interstitials
shift
oils
impurities
causes
oxygen
gases

Keywords

  • hydrogen molecules
  • silicon
  • polymer sciences

Cite this

Hourahine, B., Jones, R., Öberg, S., Newman, R. C., Briddon, P. R., & Roduner, E. (1999). Ab initio studies of hydrogen molecules in silicon. In R. J. Allan, M. F. Guest, A. D. Simpson, D. S. Henty, & D. A. Nicole (Eds.), High-Performance Computing (pp. 155-163). New York: Springer New York. https://doi.org/10.1007/978-1-4615-4873-7_17
Hourahine, B. ; Jones, R. ; Öberg, S. ; Newman, R. C. ; Briddon, P. R. ; Roduner, E. / Ab initio studies of hydrogen molecules in silicon. High-Performance Computing. editor / R. J. Allan ; M. F. Guest ; A. D. Simpson ; D. S. Henty ; D. A. Nicole. New York : Springer New York, 1999. pp. 155-163
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Hourahine, B, Jones, R, Öberg, S, Newman, RC, Briddon, PR & Roduner, E 1999, Ab initio studies of hydrogen molecules in silicon. in RJ Allan, MF Guest, AD Simpson, DS Henty & DA Nicole (eds), High-Performance Computing. Springer New York, New York, pp. 155-163. https://doi.org/10.1007/978-1-4615-4873-7_17

Ab initio studies of hydrogen molecules in silicon. / Hourahine, B.; Jones, R.; Öberg, S.; Newman, R. C.; Briddon, P. R.; Roduner, E.

High-Performance Computing. ed. / R. J. Allan; M. F. Guest; A. D. Simpson; D. S. Henty; D. A. Nicole. New York : Springer New York, 1999. p. 155-163.

Research output: Chapter in Book/Report/Conference proceedingChapter

TY - CHAP

T1 - Ab initio studies of hydrogen molecules in silicon

AU - Hourahine, B.

AU - Jones, R.

AU - Öberg, S.

AU - Newman, R. C.

AU - Briddon, P. R.

AU - Roduner, E.

PY - 1999/3/31

Y1 - 1999/3/31

N2 - The results of first principles calculations of the structure and vibrational modes of H2 molecules in Si located at i) isolated interstitial sites, ii) bound to oxygen impurities in the silicon and iii) trapped in voids in the lattice are reported. These results are compared with recent experimental investigations. The isolated molecule is found to lie at a T d interstitial site, oriented along [Oil] and is infra-red active. The rotational barrier is at least 0.17 eV. The molecular frequency is a sensitive function of cage size and increases to the gas value for cages about 40% larger than the T d site. We find that it is possible for H2 molecules to cause an upward shift in the antisymmetric stretch mode of Oi; when H is replaced by D, which could explain the anomalous shift in the 1075 cm−1 O-H related local vibrational mode. It is suggested that Raman active modes around 4158 cm−1 are due to molecules within voids.

AB - The results of first principles calculations of the structure and vibrational modes of H2 molecules in Si located at i) isolated interstitial sites, ii) bound to oxygen impurities in the silicon and iii) trapped in voids in the lattice are reported. These results are compared with recent experimental investigations. The isolated molecule is found to lie at a T d interstitial site, oriented along [Oil] and is infra-red active. The rotational barrier is at least 0.17 eV. The molecular frequency is a sensitive function of cage size and increases to the gas value for cages about 40% larger than the T d site. We find that it is possible for H2 molecules to cause an upward shift in the antisymmetric stretch mode of Oi; when H is replaced by D, which could explain the anomalous shift in the 1075 cm−1 O-H related local vibrational mode. It is suggested that Raman active modes around 4158 cm−1 are due to molecules within voids.

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Hourahine B, Jones R, Öberg S, Newman RC, Briddon PR, Roduner E. Ab initio studies of hydrogen molecules in silicon. In Allan RJ, Guest MF, Simpson AD, Henty DS, Nicole DA, editors, High-Performance Computing. New York: Springer New York. 1999. p. 155-163 https://doi.org/10.1007/978-1-4615-4873-7_17