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Phys. Rev. B 57, R12666–R12669 (1998)

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

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B. Hourahine and R. Jones
Department of Physics, The University of Exeter, Exeter EX4 4QL, United Kingdom

S. Öberg
Department of Mathematics, University of Luleå, Luleå S-97187, Sweden

R. C. Newman
Semiconductor IRC, Imperial College, Prince Consort Road, London SW7 2BZ, United Kingdom

P. R. Briddon
Department of Physics, The University of Newcastle upon Tyne, Newcastle upon Tyne NE1 7RU, United Kingdom

E. Roduner
Institut für Physikalische Chemie, Pfaffenwaldring 55, D-70569 Stuttgart, Germany

Received 25 February 1998; published in the issue dated 15 May 1998

The vibrational modes of H2 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 Td 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 Td site. It is suggested that Raman-active modes around 4158 cm-1 are due to molecules within voids.

© 1998 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.57.R12666
DOI:
10.1103/PhysRevB.57.R12666
PACS:
61.72.Bb, 63.20.Pw
 
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