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Accurate electronic band gap of pure and functionalized graphane from GW calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 24, 245117- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. Vol. 79, no 24, 245117- p.
Keyword [en]
density functional theory, electronic density of states, electronic structure, energy gap, graphene, hydrogen, impurity states, vacancies (crystal), valence bands, wide band gap semiconductors
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-128377DOI: 10.1103/PhysRevB.79.245117ISI: 000267699700051OAI: oai:DiVA.org:uu-128377DiVA: diva2:331461
Available from: 2010-07-22 Created: 2010-07-20 Last updated: 2012-03-28Bibliographically approved

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Klintenberg, MattiasEriksson, Olle

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