Thermal conductivity of graphene mediated by strain and size

Kuang, Ye; Lindsay, Lucas; Shi, San-Qiang; Wang, Xinjiang; Huang, Baoling

doi:10.1016/j.ijheatmasstransfer.2016.05.072

Cited by 90 publications

(59 citation statements)

References 54 publications

(149 reference statements)

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“…[17], we see that the out-of-plane phonon modes are responsible for the divergence. Our results also agree qualitatively with predictions based on full iterative solution of the linearized BoltzmannPeierls equation for small (<1%) [18] and large [20] values of strain. In turn, the observed divergence for large strain disagrees with the results reported in Ref.…”

Section: B Strain Effectssupporting

confidence: 85%

“…However, in contrast with our findings, they did not predict a divergent conductivity in the limit of infinite size. We note that Kuang et al [20] predicted, also by solving the Boltzmann transport equation of phonons, that the conductivity of graphene diverges with increasing system size, even at high temperatures.…”

Section: Comparing Emd and Nemd Resultsmentioning

confidence: 58%

“…The interplay of these two effects can result in diverse strain effects [19,20] on the thermal conductivity. When L 2 μm, the softening of the in-plane phonons dominates and κ can be decreased (slightly) by applying tensile strain.…”

Section: Comparing Emd and Nemd Resultsmentioning

confidence: 99%

“…It has also been predicted that hydrodynamic phonon transport can occur in graphene in a much wider temperature range than in three-dimensional (3D) materials [14,15]. Moreover, effects of external conditions such as strain on the thermal transport in graphene have also attracted much attention [16][17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

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Thermal conductivity decomposition in two-dimensional materials: Application to graphene

et al. 2017

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Two-dimensional materials have unusual phonon spectra due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional formalisms treat the phonon dynamics isotropically. Here, we decompose the microscopic heat current in atomistic simulations into in-plane and out-of-plane components, corresponding to in-plane and outof-plane phonon dynamics, respectively. This decomposition allows for direct computation of the corresponding thermal conductivity components in two-dimensional materials. We apply this decomposition to study heat transport in suspended graphene, using both equilibrium and nonequilibrium molecular dynamics simulations. We show that the flexural component is responsible for about two-thirds of the total thermal conductivity in unstrained graphene, and the acoustic flexural component is responsible for the logarithmic divergence of the conductivity when a sufficiently large tensile strain is applied.

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Section: B Strain Effectssupporting

confidence: 85%

Section: Comparing Emd and Nemd Resultsmentioning

confidence: 58%

Section: Comparing Emd and Nemd Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Thermal conductivity decomposition in two-dimensional materials: Application to graphene

et al. 2017

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“…It is worth noting that, the κ of strained graphene (up to 10strain) also converges with the large r cutoff based on our calculations, in contrast to the diverged κ as reported previously. 28,[33][34][35] Phosphorene. Phosphorene, an elemental 2D semiconductor with high carrier mobility [36][37][38] and intrinsic direct band gap, 39 calls for fundamental understanding of thermal transport properties for its rapidly growing applications in nano-electronics/optoelectronics and thermoelectrics.…”

mentioning

confidence: 99%

Accelerating evaluation of converged lattice thermal conductivity

Qin

2018

npj Comput Mater

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High-throughput computational materials design is an emerging area in materials science, which is based on the fast evaluation of physical-related properties. The lattice thermal conductivity (κ) is a key property of materials for enormous implications. However, the high-throughput evaluation of κ remains a challenge due to the large resources costs and time-consuming procedures. In this paper, we propose a concise strategy to efficiently accelerate the evaluation process of obtaining accurate and converged κ. The strategy is in the framework of phonon Boltzmann transport equation (BTE) coupled with first-principles calculations. Based on the analysis of harmonic interatomic force constants (IFCs), the large enough cutoff radius (r cutoff ), a critical parameter involved in calculating the anharmonic IFCs, can be directly determined to get satisfactory results. Moreover, we find a simple way to largely (~10 times) accelerate the computations by fast reconstructing the anharmonic IFCs in the convergence test of κ with respect to the r cutof , which finally confirms the chosen r cutoff is appropriate. Two-dimensional graphene and phosphorene along with bulk SnSe are presented to validate our approach, and the long-debate divergence problem of thermal conductivity in low-dimensional systems is studied. The quantitative strategy proposed herein can be a good candidate for fast evaluating the reliable κ and thus provides useful tool for high-throughput materials screening and design with targeted thermal transport properties.

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2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties

Gao

Cheng

et al. 2019

Adv Funct Materials

141

101

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The structures of boron clusters, such as flat clusters and fullerenes, resemble those of carbon. Various two‐dimensional (2D) borophenes have been proposed since the production of graphene. The recent successful fabrication of borophene sheets has prompted extensive researches, and some unique properties are revealed. In this review, the recent theoretical and experimental progress on the structure, growth, and electronic and thermal transport properties of borophene sheets is summarized. The history of prediction of boron sheet structures is introduced. Existing with a mixture of triangle lattice and hexagonal lattice, the structures of boron sheets have peculiar characteristics of polymorphism and show significant dependence on the substrate. Due to the unique structure and complex BB bonds, borophene sheets have many interesting electronic and thermal transport properties, such as strong nonlinear effect, strong thermal transport anisotropy, high thermal conductance in the ballistic transport and low thermal conductivity in the diffusive transport. The growth mechanism and synthesis of borophene sheets on different metal substrates are also presented. The successful prediction and synthesis will shed light on the exploration of new novel materials. Besides, the outstanding and peculiar properties of borophene make them tempting platform for exploring novel physical phenomena and extensive applications.

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Thermal conductivity of graphene mediated by strain and size

Cited by 90 publications

References 54 publications

Thermal conductivity decomposition in two-dimensional materials: Application to graphene

Thermal conductivity decomposition in two-dimensional materials: Application to graphene

Accelerating evaluation of converged lattice thermal conductivity

2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties

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