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Overcoordinated hydrogens in the carbon vacancy: Donor centers of SiC
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
Tech Univ Budapest, Dept Atom Phys, H-1111 Budapest, Hungary Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden.
Tech Univ Budapest, Dept Atom Phys, H-1111 Budapest, Hungary Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden.
Tech Univ Budapest, Dept Atom Phys, H-1111 Budapest, Hungary Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden.
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2000 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 84, no 21, 4926-4929 p.Article in journal (Refereed) Published
Abstract [en]

Epitaxial silicon carbide is likely to contain hydrogen and vacancies (V), therefore, V + nH complexes are likely to influence its electronic properties. Using ob initio calculations we show that neutral and positive H atoms are trapped by carbon vacancies (V-C) in three-center bonds with two Si neighbors. The double positive charge state of V-C + H is not stable in equilibrium and in the triply positive state H binds only to one of the Si neighbors. At most two H atoms can be accommodated by a single V-C. The V-C + nH complexes have donor character and exhibit rather atypical vibration modes for Si-H bonds. Occupation levels and spin distributions were calculated and compared fur V-C + H and V-C.

Place, publisher, year, edition, pages
2000. Vol. 84, no 21, 4926-4929 p.
National Category
Engineering and Technology
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URN: urn:nbn:se:liu:diva-49750OAI: oai:DiVA.org:liu-49750DiVA: diva2:270646
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-12

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Gali, AdamNguyen, Tien Son

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