Single-side-hydrogenated graphene: density functional theory predictions

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.84.041402
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TypeArticle
Journal titlePhysical Review B - Condensed Matter and Materials Physics
ISSN1098-0121
Volume84
Issue4
Article number41402
AbstractHydrogenation has proven to be an effective tool to open the band gap of graphene. In the present density functional study, we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect band gap of 1.35 eV, which is in between the gapless graphene and wide band-gap graphane and surprisingly close to silicon. We show that its electronic structure and lattice characteristics are substantially different from those of graphene, graphone, or graphane. The lattice parameter and C-C bond length are found to be lengthened by 15% of those of graphene. Our binding-energy analysis confirms that such a single-sided hydrogenation leads to energetically stable material, making it a promising candidate as an organic semiconductor. © 2011 American Physical Society.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); National Institute for Nanotechnology
Peer reviewedYes
NPARC number21272027
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Record identifierbfb31c04-b156-47f3-91e2-e78683f73bb1
Record created2014-05-21
Record modified2016-05-09
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