Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles

Leenaerts, Ortwin; Partoens, B.; Peeters, F. M.

doi:10.1103/physrevb.80.245422

Cited by 178 publications

(252 citation statements)

References 31 publications

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“…In our work, the number of hydrogen adatoms is always chosen to be 50 % coverage in each of the configurations. Leenaerts et al 39 suggested this as the maximum possible H-coverage on bilayer graphene. This has motivated us to systematically investigate the stable competing low-energy configurations that may exist at this level of hydrogenation.…”

Section: Introductionmentioning

confidence: 99%

“…In particular, these two levels of hydrogen coverage are low, and insufficient to capture the H-induced transformations of the bilayer graphene structure. Moreover, the more recent investigation of Leenaerts et al 39 considered a single configuration for hydrogen adsorption at 50% coverage. Because previous studies only focused on hydrogenating the top and bottom external faces of the graphene bilayer, 39 we consider also the hydrogenation of the interlayer faces.…”

Section: Introductionmentioning

confidence: 99%

“…Leenaerts et al 39 investigated the possibility of 50 % hydrogen coverage on bilayer graphene. The interlayer distance was found to reduce significantly, resulting in the creation of strong covalent bonds that stabilize the structure.…”

Section: Introductionmentioning

confidence: 99%

“…33,34 Experimentally, the first attempt to open the band gap in bilayer graphene was successfully achieved by the application of a strong electric field perpendicular to the graphene planes. 35 In addition, this has been achieved by chemical modification of the local structure, 15,19,22,34,[36][37][38][39] and by the application of uniaxial strain on the structure. 40,41 Just as in single layer graphene, the hydrogen adatoms were considered to be the preferred candidates to facilitate the transformation of the structure from a semimetal to an insulator.…”

Section: Introductionmentioning

confidence: 99%

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Ab initiostudies of hydrogen adatoms on bilayer graphene

2012

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We present a comparative density functional study of the adsorption of hydrogen on bilayer graphene. Six different exchange-correlation functionals are employed to explore the possible configurations of hydrogen adsorption at 50% coverage. Using the four variants of the non-local van der Waals density functional, we identify three distinct competing configurations that retain the coupled bilayer structure at 0 K. One of the configurations undergoes a spontaneous transformation from hexagonal to tetrahedral structure, under hydrogenation, with heat of formation ranging between -0.03 eV (vdW-DF) and -0.37 eV (vdW-DFC09 x ). This configuration has a finite band gap of around 3 eV, whereas all other competing configurations are either semi-metallic or metallic. We also find two unique low-energy competing configurations of decoupled bilayer graphene, and therefore suggest the possibility of graphene exfoliation by hydrogen intercalation.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ab initiostudies of hydrogen adatoms on bilayer graphene

2012

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“…Several theoretical studies on the hydrogenation of bilayer graphene have been considered at low coverages. 41,54,55 Recently, Rohrer et al 56 performed van der Waals density functional (vdW-DF) studies on the adsorption of hydrogen atoms on bilayer graphene and bulk graphite at 100% coverage. Their results demonstrated that vdW interactions can alter the electronic behavior in the Brillouin zone.…”

Section: Introductionmentioning

confidence: 99%

Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene

Mapasha

Andrew

Chetty

2013

Computational Materials Science

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We investigate all hydrogen configurations that exist in a 1×1 unit cell of bilayer graphene at 100% coverage to find the low energy competing configurations using density functional theory (DFT). Other unique configurations, obtained from a 2×1 supercell, are also investigated. The GGA-PBE functional and four variants of non-local van der Waals density functionals namely, vdW-DF, vdW-DF2, vdW-DF-C09 x , and vdW-DF2-C09 x are used to account for the exchange correlation effects. Ten unique hydrogen configurations are identified for 1×1 unit cell bilayer graphene, and nine of these structures are found to be energetically stable with three low energy competing configurations. One arrangement found to exist in both 1×1 and 2×1 cell sizes is the most energetically stable configuration of all considered. For some of the configurations identified from the 2×1 supercell, it is found that the effect of hydrogenation results in greatly distorted hexagonal layers resulting in unequal bond distances between the carbon atoms. Also, interaction between the hydrogen-decorated planes greatly affects the energetics of the structures. The vdW-DF-C09 x functional is found to predict the shortest interlayer distances for all the configurations, whereas the GGA-PBE functional predicts the largest. For the most energetically favorable configuration, hydrogenation is found to reduce the elastic properties compared with pristine bilayer graphene.

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Progress in Diamanes and Diamanoids Nanosystems for Emerging Technologies

et al. 2022

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New materials are the backbone of their technology-driven modern civilization and at present carbon nanostructures are the leading candidates that have attracted huge research activities. Diamanes and diamanoids are the new nanoallotropes of sp 3 hybridized carbon which can be fabricated by proper functionalization, substitution, and via Birch reduction under controlled pressure using graphitic system as a precursor. These nanoallotropes exhibit outstanding electrical, thermal, optical, vibrational, and mechanical properties, which can be an asset for new technologies, especially for quantum devices, photonics, and space technologies. Moreover, the features like wide bandgap, tunable thermal conductivity, excellent thermal insulation, etc. make diamanes and diamanoids ideal candidates for nano-electrical devices, nano-resonators, optical waveguides, and the next generation thermal management systems. In this review, diamanes and diamanoids are discussed in detail in terms of its historical prospect, method of synthesis, structural features, broad properties, and cutting-edge applications. Additionally, the prospects of diamanes and diamanoids for new applications are carefully discussed. This review aims to provide a critical update with important ideas for a new generation of quantum devices based on diamanes and diamanoids which are going to be an important topic in the future of carbon nanotechnology.

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Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles

Cited by 178 publications

References 31 publications

Ab initiostudies of hydrogen adatoms on bilayer graphene

Ab initiostudies of hydrogen adatoms on bilayer graphene

Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene

Progress in Diamanes and Diamanoids Nanosystems for Emerging Technologies

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