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Accurate electronic...
Accurate electronic band gap of pure and functionalized graphane from GW calculations
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Lebegue, S (author)
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- Klintenberg, Mattias (author)
- Uppsala universitet,Institutionen för fysik och materialvetenskap
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- Eriksson, Olle (author)
- Uppsala universitet,Institutionen för fysik och materialvetenskap
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Katsnelson, M.I. (author)
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(creator_code:org_t)
- 2009
- 2009
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:24, s. 245117-
- 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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- Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is found to be direct at the Gamma point, and it has a value of 5.4 eV in the stable chair conformation, where H atoms attach C atoms alternatively on opposite sides of the two-dimensional carbon network. In the metastable boat conformation the energy gap is 4.9 eV. Then, using a supercell approach, the electronic structure of graphane was modified by introducing either a hydroxyl group or an H vacancy. In this last case, an impurity state appears at about 2 eV above the valence-band maximum.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- density functional theory
- electronic density of states
- electronic structure
- energy gap
- graphene
- hydrogen
- impurity states
- vacancies (crystal)
- valence bands
- wide band gap semiconductors
- Physics
- Fysik
Publication and Content Type
- ref (subject category)
- art (subject category)
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