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Theoretical investi...
Theoretical investigations of the diffusion of nitrogen-pair defects in silicon
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- Fujita, N. (författare)
- School of Physics, University of Exeter
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- Jones, R. (författare)
- School of Physics, University of Exeter
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- Goss, J.P. (författare)
- School of Natural Science, University of Newcastle upon Tyne
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- Frauenheim, T. (författare)
- Department of Physics, University of Paderborn
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- Öberg, Sven (författare)
- Luleå tekniska universitet,Matematiska vetenskaper
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- Briddon, P.R. (författare)
- School of Natural Science, University of Newcastle upon Tyne
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(creator_code:org_t)
- 2005
- 2005
- Engelska.
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Ingår i: Solid State Phenomena. - 1012-0394 .- 1662-9779. ; 108, s. 407-12
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.4...
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Abstract
Ämnesord
Stäng
- The formation of oxygen precipitates and microvoids as well as the movement and growth of dislocations are strongly affected by the presence of nitrogen. However, the diffusion mechanism of nitrogen is unclear with several conflicting reports in the literature. Here, ab initio density functional theory is used to investigate diffusion mechanisms of the nitrogen-pair defect in silicon. We find a new metastable nitrogen-pair defect structure, which is lower in energy than any structures previously considered as intermediate structures in the minimum energy paths. Thus, by including this new metastable structure, we suggest a more likely, alternative reaction path whose barrier is 2.69 eV. This is compared with experimental barriers
Ämnesord
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Nyckelord
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
Publikations- och innehållstyp
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- art (ämneskategori)
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