Tuning the Electronic Structure of Graphene by an Organic Molecule

Lu, Yunhao; Chen, Wei; Feng, Yuan Ping; He, Pimo

doi:10.1021/jp806905e

Cited by 225 publications

(182 citation statements)

References 34 publications

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“…5 Thus we will only briefly summarize the influence of structural defects on the electronic structure and transport properties. We do not consider the effects originating from weakly attached organic 102,103 or inorganic 104 surface species on perfect graphene, because these are no structural defects, nor discuss the effects of ripples in free-standing or substrate-supported graphene.…”

Section: Properties Of Defective Graphenementioning

confidence: 99%

Structural Defects in Graphene

2010

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Graphene is one of the most promising materials in nanotechnology. The electronic and mechanical properties of graphene samples with high perfection of the atomic lattice are outstanding, but structural defects, which may appear during growth or processing, deteriorate the performance of graphenebased devices. However, deviations from perfection can be useful in some applications, as they make it possible to tailor the local properties of graphene and to achieve new functionalities. In this article, the present knowledge about point and line defects in graphene are reviewed. Particular emphasis is put on the unique ability of graphene to reconstruct its lattice around intrinsic defects, leading to interesting effects and potential applications. Extrinsic defects such as foreign atoms which are of equally high importance for designing graphene-based devices with dedicated properties are also discussed.

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Section: Properties Of Defective Graphenementioning

confidence: 99%

Structural Defects in Graphene

2010

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“…[16][17][18][19][20][21][22][23][24] There are various ways in which the graphene structure has been explored. These include producing nanoribbons, [25][26][27] rotating the carbon atoms at specific angles to form Stone-Wales-type defects, 18,21,[28][29][30][31][32] and adsorbing different impurities on the monolayer.…”

Section: Introductionmentioning

confidence: 99%

“…These include producing nanoribbons, [25][26][27] rotating the carbon atoms at specific angles to form Stone-Wales-type defects, 18,21,[28][29][30][31][32] and adsorbing different impurities on the monolayer. [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] The latter has been regarded as the most promising method because the adsorption of hydrogen modifies the local structure significantly. At 100 % hydrogencoverage, the local structure is completely transformed from sp 2 to sp 3 hybridized carbon bonds.…”

Section: Introductionmentioning

confidence: 99%

“…14,15,24 Adsorption of hydrogen atoms on graphene was first studied experimentally by Elias et al 15 and theoretically by Sofo et al 24 The band gap was found to be 3.5 eV in both cases. However, more recent studies [16][17][18][19][20][21][22][23] have focused on the energetics, and structural stability of the graphene monolayer using density functional theory (DFT).…”

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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“…This issue of zero band gap has attracted much attention leading to efforts to engineer the band gap. Several methods have been employed to alter the electronic properties of these materials [26][27][28][29][30][31][32][33][34]37,40 with adsorption [35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50] being the most commonly used technique and hydrogen as the favored adatom. A wide band gap of about 3.5 eV has been observed experimentally 49 and calculated theoretically.…”

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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Tuning the Electronic Structure of Graphene by an Organic Molecule

Cited by 225 publications

References 34 publications

Structural Defects in Graphene

Structural Defects in Graphene

Ab initiostudies of hydrogen adatoms on bilayer graphene

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

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