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Theory of hydrogen ...
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Goss, J. P.School of Physics, Stocker Road, University of Exeter, Exeter, Devon, EX4 4QL, United Kingdom
(författare)
Theory of hydrogen in diamond
- Artikel/kapitelEngelska2002
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Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:ltu-8228
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https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-8228URI
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https://doi.org/10.1103/PhysRevB.65.115207DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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Validerad; 2002; 20070219 (kani)
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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.
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Biuppslag (personer, institutioner, konferenser, titlar ...)
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Jones, R.School of Physics, Stocker Road, University of Exeter, Exeter, Devon, EX4 4QL, United Kingdom
(författare)
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Heggie, M. I.CPES, University of Sussex, Falmer, Brighton, BN1 9QJ, United Kingdom
(författare)
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Ewels, C. P.CPES, University of Sussex, Falmer, Brighton, BN1 9QJ, United Kingdom
(författare)
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Briddon, P. R.Department of Physics, University of Newcastle upon Tyne, Newcastle upon Tyne, NE1 7RU, United Kingdom
(författare)
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Öberg, SvenLuleå tekniska universitet,Matematiska vetenskaper(Swepub:ltu)oberg
(författare)
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School of Physics, Stocker Road, University of Exeter, Exeter, Devon, EX4 4QL, United KingdomCPES, University of Sussex, Falmer, Brighton, BN1 9QJ, United Kingdom
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Physical Review B. Condensed Matter and Materials Physics65:111098-01211550-235X
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