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Theory of hydrogen ...
Theory of hydrogen in diamond
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- Goss, J. P. (author)
- School of Physics, Stocker Road, University of Exeter, Exeter, Devon, EX4 4QL, United Kingdom
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- Jones, R. (author)
- School of Physics, Stocker Road, University of Exeter, Exeter, Devon, EX4 4QL, United Kingdom
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- Heggie, M. I. (author)
- CPES, University of Sussex, Falmer, Brighton, BN1 9QJ, United Kingdom
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- Ewels, C. P. (author)
- CPES, University of Sussex, Falmer, Brighton, BN1 9QJ, United Kingdom
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- Briddon, P. R. (author)
- Department of Physics, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, United Kingdom
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- Öberg, Sven (author)
- Luleå tekniska universitet,Matematiska vetenskaper
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(creator_code:org_t)
- 2002
- 2002
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 65:11
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- Ab initio cluster and supercell methods are used to investigate the local geometry and optical properties of hydrogen defects in diamond. For an isolated impurity, the bond-centered site is found to be lowest in energy, and to possess both donor and acceptor levels. The neutral defect possesses a single local mode with a very small infrared effective charge, but the effective charge for the negative charge state is much larger. H+ is calculated to be very mobile with a low activation barrier. Hydrogen dimers are stable as H2* defects, which are also found to be almost IR inactive. The complex between B and H is investigated and the activation energy for the reaction B-H→B-+H+ found to be around 1.8 eV in agreement with experiment. We also investigate complexes of hydrogen with phosphorus and nitrogen. The binding energy of H with P is too low to lead to a significant codoping effect. A hydrogen-related vibrational mode of the N-H defect, and its isotopic shifts, are close to the commonly observed 3107-cm-1 line, and we tentatively assign this center to the defect. Hydrogen is strongly bound to dislocations which, together with H2*, may form part of the hydrogen accumulation layer detected in some plasma studies.
Subject headings
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Keyword
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
Publication and Content Type
- ref (subject category)
- art (subject category)
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