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Interstitial hydrogen and enhanced dissociation of C-H complexes in GaAs
University of Exeter.
University of Exeter.
University of Newcastle Upon Tyne.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
1996 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 53, no 24, p. 16289-16296Article in journal (Refereed) Published
Abstract [en]

Local-density-functional-based ab initio calculations are used to investigate hydrogen and carbon-hydrogen defects in GaAs. The equilibrium structure for both the C-H and C-H- complexes are shown to be similar, with the hydrogen located at a C-Ga bond-centered site. The dissociation of these complexes is investigated and it is found that the energy barrier of 1.84 eV for the process C-H → C- + H+ is substantially lowered to 0.88 eV in the presence of an electron resonantly bound to the defect. This is in good quantitative agreement with recent experiments. Isolated interstitial hydrogen is found to lie at a Ga-As bond-centered site for both H+ and H0 and at an antibonding site relative to a Ga atom for H-. It is also found that the stable form of the hydrogen dimer is a H2 molecule, the dissociation energy of which is 1.64 eV, and that interstitial hydrogen is a negative-U defect. Finally, a mechanism for minority-carrier-induced device degradation is proposed.

Place, publisher, year, edition, pages
1996. Vol. 53, no 24, p. 16289-16296
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-6643DOI: 10.1103/PhysRevB.53.16289ISI: A1996WR76200030Local ID: 4e3c2f00-1ab6-11dd-8c59-000ea68e967bOAI: oai:DiVA.org:ltu-6643DiVA, id: diva2:979529
Note
Godkänd; 1996; 20080505 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, Sven

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