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

Mapasha, Refilwe Edwin; Andrew, Richard Charles; Chetty, Nithaya

doi:10.1016/j.commatsci.2013.05.014

Cited by 4 publications

(3 citation statements)

References 68 publications

(77 reference statements)

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“…The formation of interlayer C–C bonds is easiest achieved in AA or ABC‐stacked graphene layers, but has also been theoretically predicted for twisted graphene bilayers . In addition, Mapasha et al investigated hydrogenation of bilayer graphene using GGA‐PBE functional and four variants of non‐local van der Waals density functionals vdW‐DF, vdW‐DF2, vdW‐DF‐C09x, and vdW‐DF2‐C09x …”

Section: Engineering the Properties Of Graphanementioning

confidence: 99%

Graphane

Şahin

Leenaerts

Singh

et al. 2015

WIREs Comput Mol Sci

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Atomically thin crystals have recently been the focus of attention, in particular, after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class, the chemically derived graphenes have attracted tremendous interest. It was shown that, although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene 'graphane' (CH), fluorographene (CF), and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview surveys structural, electronic, magnetic, vibrational, and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well.

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Section: Engineering the Properties Of Graphanementioning

confidence: 99%

Graphane

Şahin

Leenaerts

Singh

et al. 2015

WIREs Comput Mol Sci

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“…75 In addition, Mapasha et al investigated hydrogenation of bilayer graphene using GGA-PBE functional and four variants of non-local van der Waals density functionals vdW-DF, vdW-DF2, vdW-DF-C09x, and vdW-DF2-C09x. 76 For ordered FLG slabs the process can be continued until all C atoms in the system have sp 3 hybridization. In this ways the hydrogenation process can turn FLG into a thin diamond film, [72][73][74] as has been experimentally confirmed.…”

Section: A Graphanes With Various C/h Ratiosmentioning

confidence: 99%

GraphAne: From Synthesis to Applications

Sahin,

Leenaerts,

Singh

et al. 2015

Preprint

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Atomically thin crystals have recently been the focus of attention in particular after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class the chemically derived graphenes have attracted tremendous interest. It was shown that although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene "graphane" (CH), fluorographene (CF) and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview, surveys structural, electronic, magnetic, vibrational and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well.

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“…vdW-DF-revPBE [40] and vdW-DF2-C09 [41,42] in such systems. These vdW exchange correlation functionals are known to correctly capture the effects of vdW forces in complex systems, and they are efficient in describing a wide range of systems without too much computational cost [43]. The vdW-DF-revPBE functional generally predicts relatively weak binding energy in the case of stacked nanosheets, but it severely overestimates the interlayer distances [40,44].…”

Section: Introductionmentioning

confidence: 99%

First-principles studies of SnS2, MoS2 and WS2 stacked van der Waals hetero-multilayers

Mabiala-Poaty

Douma

Malonda-Boungou

et al. 2018

Computational Condensed Matter

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We present the energetics, structural and electronic properties of SnS 2 monolayer stacked with MoS 2 and WS 2 monolayers making the van der Waals heterolayers using the first-principles methods. The exchange-correlation functionals used are the LDA, GGA functionals as well as the newly developed variants of non local van der Waals (vdW) exchange-correlation functionals, namely vdW-DF-revPBE and vdW-DF2-C09. We also considered the combinations of hetero-layers that involve all the three SnS 2 , MoS 2 and WS 2 stacked together. All the investigated hetero-layers have a short decay (offset) of the equilibrium lattice parameters compared to the SnS 2 single layer one. Except for the GGA-PBE functional, all the functionals predict the interlayer distances closer to the previous theoretical and experimental studies. The hetero-layers that have relative low binding energies are indirect band gap semiconductors, while those with dramatically high binding energies are weakly or strongly metallic. This study gave another avenue of altering the energetics and electronic properties of SnS 2 monolayer through vertical stacking with MoS 2 and WS 2. The variation in band gap enables these newly predicted hetero-layers to be suitable candidates for designing novel devices for nanoelectronic and optoelectronic technology, which includes energy storage, photodetectors, thermophotovoltaic.

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

Cited by 4 publications

References 68 publications

Graphane

Graphane

GraphAne: From Synthesis to Applications

First-principles studies of SnS2, MoS2 and WS2 stacked van der Waals hetero-multilayers

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