On the origin of abnormal phonon transport of graphyne

Jing, Yuhang; Hu, Ming; Gao, Yufei; Guo, Licheng; Sun, Yi

doi:10.1016/j.ijheatmasstransfer.2015.02.050

Cited by 28 publications

(34 citation statements)

References 58 publications

(72 reference statements)

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“…The adaptive intermolecular reactive empirical bond order (AIREBO) potential 36 was used to describe the C-C interatomic interactions in the model system. This potential has been widely used to investigate the thermal transport properties of carbon materials, e.g., single polyethylene chains 37 , carbon nanotubes (CNTs) 38 , graphyne sheets 39 and nanotubes 23 , and graphene 40 systems. Note that in our simulations, the Lennard-Jones interaction term of the AIREBO potential was turned on and the cutoff distance was set to be 1.02 nm, and the torsion term of a four-body interaction was turned off.…”

Section: Methodsmentioning

confidence: 99%

Robustly Engineering Thermal Conductivity of Bilayer Graphene by Interlayer Bonding

Zhang

Gao

Chen

et al. 2016

Sci Rep

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Graphene and its bilayer structure are the two-dimensional crystalline form of carbon, whose extraordinary electron mobility and other unique features hold great promise for nanoscale electronics and photonics. Their realistic applications in emerging nanoelectronics usually call for thermal transport manipulation in a controllable and precise manner. In this paper we systematically studied the effect of interlayer covalent bonding, in particular different interlay bonding arrangement, on the thermal conductivity of bilayer graphene using equilibrium molecular dynamics simulations. It is revealed that, the thermal conductivity of randomly bonded bilayer graphene decreases monotonically with the increase of interlayer bonding density, however, for the regularly bonded bilayer graphene structure the thermal conductivity possesses unexpectedly non-monotonic dependence on the interlayer bonding density. The results suggest that the thermal conductivity of bilayer graphene depends not only on the interlayer bonding density, but also on the detailed topological configuration of the interlayer bonding. The underlying mechanism for this abnormal phenomenon is identified by means of phonon spectral energy density, participation ratio and mode weight factor analysis. The large tunability of thermal conductivity of bilayer graphene through rational interlayer bonding arrangement paves the way to achieve other desired properties for potential nanoelectronics applications involving graphene layers.

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Section: Methodsmentioning

confidence: 99%

Robustly Engineering Thermal Conductivity of Bilayer Graphene by Interlayer Bonding

Zhang

Gao

Chen

et al. 2016

Sci Rep

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“…Numerous studies of the thermal conductivity (TC) along both the zigzag and armchair directions of α-, β-, γ-, δ-, and 6,6,12-graphyne nanosheets, nanoribbons, and nanotubes were determined with combinations of RNEMD or EMD simulations with the AIREBO or REBO interatomic potentials. [52][53][54][55][56][57][58][59] These graphyne variants had significantly reduced TC compared to pristine graphene and carbon nanotubes (CNTs), even when extrapolated to infinite lengths (Table 1, Figure 5A). A number of fundamental reasons were proposed to explain this dramatic reduction in TC.…”

Section: Thermal Properties Of Graph-n-yne Allotropesmentioning

confidence: 99%

Multiscale Design of Graphyne‐Based Materials for High‐Performance Separation Membranes

et al. 2019

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By varying the number of acetylenic linkages connecting aromatic rings, a new family of atomically thin graph-n-yne materials can be designed and synthesized. Generating immense scientific interest This article is protected by copyright. All rights reserved. 2 due to its structural diversity and excellent physical properties, graph-n-yne has opened new avenues toward numerous promising engineering applications, especially for separation membranes with precise pore sizes. Having these tunable pore sizes in combination with their excellent mechanical strength to withstand high pressures, free-standing graph-n-yne is theoretically posited to be an outstanding membrane material for separating or purifying mixtures of either gases or liquids, rivaling or even dramatically exceeding the capabilities of current, state-of-art separation membranes. Computational modeling and simulations play an integral role in the bottom-up design and characterization of these graph-n-yne materials. Thus, here, the state of the art in modeling α-, β-, γ-, δ-, and 6,6,12-graphyne nanosheets for synthesizing graph-2-yne materials and 3D architectures thereof is discussed. Different synthesis methods are described and a broad overview of computational characterizations of graph-n-yne's electrical, chemical, and thermal properties is provided. Furthermore, a series of in-depth computational studies that delve into the specifics of graph-n-yne's mechanical strength and porosity, which confer superior performance for separation and desalination membranes, are reviewed.

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“…1 The strong sp 2 -bond has endowed graphene with the extremely high in-plane thermal conductivity of 2000~5000 W/mK at room temperature and made it an ideal heat transfer material for thermal management in electronic and other nanodevices. [3][4][5][6][7][8] Along with the surge of graphene, attempts have also been made to explore the thermal conductivity of graphynes, [9][10][11][12][13] which is the allotropy of graphene. [3][4][5][6][7][8] Along with the surge of graphene, attempts have also been made to explore the thermal conductivity of graphynes, [9][10][11][12][13] which is the allotropy of graphene.…”

Section: Introductionmentioning

confidence: 99%

“…2 Numerous research efforts have thus been devoted to finding effective techniques to modulate its thermal conductivity. [12][13][14][15][16][17][18] Graphyne can be viewed as replacing certain percentage of sp 2 bonds in graphene structure with the acetylenic linkages (-C≡C-). [12][13][14][15][16][17][18] Graphyne can be viewed as replacing certain percentage of sp 2 bonds in graphene structure with the acetylenic linkages (-C≡C-).…”

Section: Introductionmentioning

confidence: 99%

“…[12][13][14][15][16][17][18] Graphyne can be viewed as replacing certain percentage of sp 2 bonds in graphene structure with the acetylenic linkages (-C≡C-). [9][10][11][12]18 The lower thermal conductivity of graphynes indicates that they are more suitable in thermoelectric application where low thermal conductivity is critical. Malko et al 17 have shown that α-, β-and 6,6,12-graphynes have a similar electronic structure as that of graphene.…”

Section: Introductionmentioning

confidence: 99%

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Thermal conductivity of oxidized gamma-graphyne

Zhang

Pei

et al. 2015

RSC Adv.

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Graphyne is an allotrope of graphene containing both sp and sp 2 hybridized carbon atoms. In this paper, we perform non-equilibrium molecular dynamics simulations to explore the thermal conductivity of oxidized gama-graphyne based on the advanced reactive force field.The effects of the oxygen adsorption, its coverage and external tensile strain are thoroughly studied. Owing to the oxygen adsorption, the thermal transport property of gama-graphyne is greatly deteriorated with lower thermal conductivity. The thermal conductivity is controllable by altering the oxygen coverage as well as external tensile strain. The underlying mechanisms for the thermal conductivity change are elaborated by the corresponding vibrational density of states. Our simulation results imply that graphynes are more attractive than graphene in the thermoelectric applications where lower thermal conductivity is essential to achieve a higher figure of merit. Oxygenation and strain engineering are promising methods to modulate graphyne to achieve designated thermal properties.difference of a single substitution defect in a crystal. In the case of C 13 isotope defect, ‫ܯ߂‬ ‫ܯ‬ ⁄ = 1/12 . Similarly, the ‫ܯ߂‬ ‫ܯ‬ ⁄ of hydrogenized and oxidized graphynes can be estimated as 1/12 and 16/12. The oxidized graphyne has larger phonon scattering rate and 9 ܲ(߱) = ଵ √ଶగ ‫‬ ݁ ఠ௧ ൫∑ ‫ݒ‬ ே ୀଵ ‫ݒ)ݐ(‬ (0)൯݀‫ݐ‬ (2) As pointed out by Jing et al., 12 the phonon transport of graphyne is dominated by the longitudinal (heat flux direction) and flexural (out-of-plane) modes. The VDOS is calculated both in the heat flux direction (corresponding to x direction here) and out-of-plane direction.As shown in Fig. 4, the adsorption of O atoms on graphyne reduces the VDOS in the heat flux direction (Fig. 4a) and out-of-plane-direction (Fig. 4b) as compared with the pristine one.This reduction in the density of phonon modes reduces the specific heat of the phonon modes based on the Debye model for the specific heat of acoustic phonons 30 (specific heat ‫ܥ‬ ∝ ‫,)߱(ܦ‬ where ‫)߱(ܦ‬ is the VDOS for phonon mode i with frequency ߱ ), and thus reduces the thermal conductivity.

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On the origin of abnormal phonon transport of graphyne

Cited by 28 publications

References 58 publications

Robustly Engineering Thermal Conductivity of Bilayer Graphene by Interlayer Bonding

Robustly Engineering Thermal Conductivity of Bilayer Graphene by Interlayer Bonding

Multiscale Design of Graphyne‐Based Materials for High‐Performance Separation Membranes

Thermal conductivity of oxidized gamma-graphyne

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