Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet

Kang, Jun; Li, Jingbo; Wu, Fengmin; Li, Shu-Shen; Xia, Jian‐Bai

doi:10.1021/jp206751m

Cited by 410 publications

(296 citation statements)

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“…It was reported that the band gap of c-graphyne is 0.5 eV larger when computed using HSE06 functional instead of PBE, while the effective masses of electrons and holes are not changed significantly by the choice of the functional. 36 Our analysis shows that such an increase of the band gap does not change the thermoelectric efficiency at the valence and conduction band edges.…”

mentioning

confidence: 72%

“…Indeed, assembled subunits of several graphyne structures [26][27][28] and another similar graphene allotrope including triple-bonded carbon linkages, so-called graphdiyne films and nanoribbons have already been synthesized. 29,30 Theoretical calculations have shown that these lowdimensional structures have unique mechanical, 24,[31][32][33] thermal, 34,35 optical, 36 and particularly electrical [37][38][39][40][41][42] properties as peculiar as those of graphene. For instance, 6,6,12-graphyne, exhibit direction-dependent conductivity due to its electronic structure possessing two self-doped nonequivalent distorted Dirac cones.…”

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confidence: 99%

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Electronic, phononic, and thermoelectric properties of graphyne sheets

Sevinçli

Sevik

2014

Appl. Phys. Lett.

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Electron, phonon, and thermoelectric transport properties of a-, b-, c-, and 6,6,12-graphyne sheets are compared and contrasted with those of graphene. a-, b-, and 6,6,12-graphynes, with direction dependent Dirac dispersions, have higher electronic transmittance than graphene. c-graphyne also attains better electrical conduction than graphene except at its band gap. Vibrationally, graphene conducts heat much more efficiently than graphynes, a behavior beyond an atomic density differences explanation. Seebeck coefficients of the considered Dirac materials are similar but thermoelectric power factors decrease with increasing effective speeds of light. c-graphyne yields the highest thermoelectric efficiency with a thermoelectric figure of merit as high as ZT ¼ 0.45, almost an order of magnitude higher than that of graphene. V C 2014 AIP Publishing LLC.[http://dx.doi.org/10.1063/1.4902920] Graphene and its functionalized forms have many extraordinary physical properties, such as robustness, stability, flexibility, very high thermal, and electrical conductivities, 1-8 which inspired numerous studies exploring the possibilities for adapting them for technological applications in the fields of not only electronics, photonics, and optoelectronics, 9-11 but also thermoelectrics and thermal management of nano-devices. 8,[12][13][14][15][16][17][18] Recently, it was shown that other two-dimensional materials can also be stable and that they widen the potential of two-dimensional materials for applications. [19][20][21][22] Of particular importance are graphene-like carbon allotropes, called graphyne structures composed of one-atom-thick sheets of carbon atoms but containing sp carbon bonds in addition to sp 2 hybridized bonds 23-25 (see Fig. 1). Indeed, assembled subunits of several graphyne structures 26-28 and another similar graphene allotrope including triple-bonded carbon linkages, so-called graphdiyne films and nanoribbons have already been synthesized. 29,30 Theoretical calculations have shown that these lowdimensional structures have unique mechanical, 24,31-33 thermal, 34,35 optical, 36 and particularly electrical [37][38][39][40][41][42] properties as peculiar as those of graphene. For instance, 6,6,12-graphyne, exhibit direction-dependent conductivity due to its electronic structure possessing two self-doped nonequivalent distorted Dirac cones. 38 On the other hand, c-graphyne has a direct energy band gap, 43,44 which is appealing for electronic applications. 45 Considering that one of the most important concerns about graphene is the difficulty to manipulate its electronic conduction due to absence of a band gap, c-graphyne was argued to be more suitable for electronics. 46 More recently, thermoelectric properties of graphynes were reported to have interesting features. 35,47,48 Yet, the potential of graphynes for applications require further investigations.In this work, electronic, phononic, and thermoelectric transport properties of four types of graphyne structures, namely, a-, b-, c-, and 6,6,12-graphynes,...

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confidence: 72%

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confidence: 99%

Electronic, phononic, and thermoelectric properties of graphyne sheets

Sevinçli

Sevik

2014

Appl. Phys. Lett.

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“…Besides graphene, graphyne, a new allotrope of carbon containing sp and sp 2 hybridized carbon atoms, has also been the subject of interest [20][21][22][23][24][25][26][27][28][29][30] . Due to the presence of acetylenic bonds in the structure, graphyne is thought to have rich electronic and optical properties that are different from those of graphene 31 .…”

Section: Introductionmentioning

confidence: 99%

Symmetry-dependent transport properties and bipolar spin filtering in zigzagα-graphyne nanoribbons

Chang

Tan

et al. 2012

Phys. Rev. B

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First-principles calculations are performed to investigate the transport properties of zigzag α-graphyne nanoribbons (ZαGNRs). It is found that asymmetric ZαGNRs behave as conductors with linear current-voltage relationship, whereas symmetric ZαGNRs have very small currents under finite bias voltages, similar to those of zigzag graphene nanoribbons. The symmetry-dependent transport properties arise from different coupling rules between the π and π * subbands around the Fermi level, which are dependent on the wavefunction symmetry of the two subbands. Based on the coupling rules, we further demonstrate the bipolar spin-filtering effect in the symmetric ZαGNRs. It is shown that nearly 100% spin-polarized current can be produced and modulated by the direction of bias voltage and/or magnetization configuration of the electrodes. Moreover, the magnetoresistance effect with the order larger than 500,000% is also predicted. Our calculations suggest ZαGNRs as one of promising candidate materials for novel spintronics.

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“…[19][20][21] Apart from that, four main types of graphynes have been proposed and identified, α-Graphynes, β-graphyne, γ-graphyne and 6,6,12-graphyne, 16,22 each with different percentage of acetylenic linkages. Previous first-principle calculations [22][23][24][25] have shown that α-Graphynes, β-graphyne and 6,6,12-graphyne possess Dirac cone-like band strictures at the Fermi level. 22,26,27 Regardless of the absence of the hexagonal (p6m) symmetry, 6,6,12-graphyne exhibits high carrier mobility like graphene.…”

Section: Introductionmentioning

confidence: 99%

Electronic properties and carrier mobilities of 6,6,12-graphyne nanoribbons

2015

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Structures, stabilities, electronic properties and carrier mobilities of 6,6,12-graphyne nanoribbons (GyNRs) with armchair and zigzag edges are investigated using the self-consistent field crystal orbital method based on density functional theory. It is found that the 1D GyNRs are more stable than the 2D 6,6,12-graphyne sheet in the view of the Gibbs free energy. The stabilities of these GyNRs decrease as their widths increase. The calculated band structures show that all these GyNRs are semiconductors and that dependence of band gaps on the ribbon width is different from different types of the GyNRs. The carrier mobility was calculated based on the deformation theory and effective mass approach. It is found that the carrier mobilities of these GyNRs can reach the order of 105 cm2 V –1s–1 at room temperature and are comparable to those of graphene NRs. Moreover, change of the mobilities with change of the ribbon width is quite different from different types of the GyNRs.

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Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet

Cited by 410 publications

References 45 publications

Electronic, phononic, and thermoelectric properties of graphyne sheets

Electronic, phononic, and thermoelectric properties of graphyne sheets

Symmetry-dependent transport properties and bipolar spin filtering in zigzagα-graphyne nanoribbons

Electronic properties and carrier mobilities of 6,6,12-graphyne nanoribbons

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