Phonon Transport and Thermal Conductivity in Two-Dimensional Materials

Gu, Xiaokun; Yang, Ronggui

doi:10.1615/annualrevheattransfer.2016015491

Cited by 66 publications

(40 citation statements)

References 232 publications

(498 reference statements)

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“…The modified reactive empirical bond order (REBO) potential [31], whose parameters are optimized to predict the thermal conductivity of graphene and carbon nanotubes, are used to describe the interatomic interactions between carbon atoms. The thermal conductivity of graphene from our MD simulations is very close to that from the first-principles-based Boltzmann transport equation calculations where the quantum effects [29] are fully taken into account (within 15%), as well as the measured data [24]. In the MD simulations, the position and velocity of each atom in the simulation system are determined by numerically integrating the Newton's law of motion of atoms using the velocity Verlet algorithm with a time step of 0.5 fs.…”

Section: Simulation Methodssupporting

confidence: 73%

“…In the supercell method, the atoms in the supercell which contains several primitive unit cells of carbon honeycomb, are displaced by ±0:01 A along the Cartesian directions, then the interatomic forces exerting on the atoms in the supercell are recorded. The secondorder harmonic force constants are extracted through the finite difference scheme, so that the dynamical matrices of the lattice are constructed with the extracted force constants and phonon dispersion relation is calculated by diagonalizing the dynamical matrices [24].…”

Section: Simulation Methodsmentioning

confidence: 99%

“…The chirality of graphene nanoribbons of carbon honeycombs might influence the thermal conductivity of carbon honeycombs. Studies on the chirality-dependent thermal conductivity of graphene nanoribbons using molecular dynamics simulation has been well documented in literature [24]. It was shown that for the same width graphene nanoribbons, the one with zigzag edge usually have higher thermal conductivity than that with the armchair edge.…”

Section: Thermal Propertiesmentioning

confidence: 99%

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On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs

Pang

Wei

et al. 2017

Carbon

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a b s t r a c tCarbon honeycomb is a 3-dimensional carbon allotrope experimentally discovered recently, but its lattice structure has not been well identified. In this paper, we perform density-functional theory (DFT) calculations to examine the stability of carbon honeycombs with different configurations (chirality and sidewall width). We find that graphene nanoribbons with both zigzag edges and armchair edges can form stable carbon honeycombs if sp 3 carbon-carbon bonding is formed in the junction. We further study the mechanical properties and the thermal conductivity of carbon honeycombs with different chirality and the sidewall widths using both DFT calculations and molecular dynamics simulations. All these stable carbon honeycombs exhibit superior mechanical properties (large strength and ductility) and high thermal conductivity (larger than 100 W/m K) with a density as low as 0.5 g/cm 3. Light-weight carbon honeycombs could be promising functional materials for many engineering applications.

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Section: Simulation Methodssupporting

confidence: 73%

Section: Simulation Methodsmentioning

confidence: 99%

Section: Thermal Propertiesmentioning

confidence: 99%

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On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs

Pang

Wei

et al. 2017

Carbon

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“…Fruitful results from the PBTE approach have been obtained, which deepen our understanding for thermal transport in graphene and other two-dimensional materials [25,26].…”

Section: Introductionmentioning

confidence: 95%

Revisiting phonon-phonon scattering in single-layer graphene

Fan

Bao

et al. 2019

Phys. Rev. B

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Understanding the mechanisms of thermal conduction in graphene is a long-lasting research topic, due to its high thermal conductivity. Peierls-Boltzmann transport equation (PBTE) based studies have revealed many unique phonon transport properties in graphene, but most previous works only considered three-phonon scatterings and relied on interatomic force constants (IFCs) extracted at 0 K. In this paper, we explore the roles of four-phonon scatterings and the temperature dependent IFCs on phonon transport in graphene through our PBTE calculations. We demonstrate that the strength of four-phonon scatterings would be severely overestimated by using the IFCs extracted at 0 K compared with those corresponding to a finite temperature, and four-phonon scatterings are found to significantly reduce the thermal conductivity of graphene even at room temperature. In order to reproduce the prediction from molecular dynamics simulations, phonon frequency broadening has to be taken into account when determining the phonon scattering rates.Our study elucidates the phonon transport properties of graphene at finite temperatures, and could be extended to other crystalline materials.

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“…The LA phonons correspond to compressional waves in which the displacement of atoms is along the direction of wave propagation while the TA phonons 7 correspond to in-plane shear waves in which the displacement of atoms is perpendicular to the wave vector. The remaining transverse acoustic phonon branch, commonly labeled as the flexural acoustic (ZA), is polarized in the out-of-plane direction, corresponding to the bending motion of the sheet, and has a quadratic (ω ∝ q 2 ) dispersion relationship when the sheet in unstrained although it has been claimed that tensile strain leads to its linearization [6,11]. However, it has been argued [12] that the coupling between the bending and stretching degrees of freedom in graphene can modify the quadratic dispersion and lead to a temperature-dependent ω ∝ q 3/2 dispersion relationship in the long-wavelength limit.…”

Section: Phonon Dispersion Of 2d Crystalsmentioning

confidence: 99%

Energy dissipation in van der Waals 2D devices

Ong

Bae

2019

2D Mater.

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Understanding the physics underlying energy dissipation is necessary for the effective thermal management of devices based on two-dimensional (2D) materials and requires insights into the interplay between heat generation and diffusion in such materials. We review the microscopic mechanisms that govern Joule heating and energy dissipation processes in 2D materials such as graphene, black phosphorus and semiconducting transition metal dichalcogenides. We discuss the processes through which non-equilibrium charge carriers, created either transiently through photoexcitation or at steady state by a large electric field, undergo energy relaxation with the lattice and the substrate We also discuss how these energy dissipation processes are affected by the device configuration (heterostructure, substrate material including hexagonal boron nitride, etc) as the use of different substrates, 2 encapsulation, disorder, etc can introduce or remove scattering processes that change the energy relaxation pathways. Finally, we discuss how the unique carrier scattering dynamics in graphene-based vdW heterostructures can be exploited for optoelectronic applications in light emission and photodetection. examine the energy dissipation in steady states of operating graphene devices including TMDCs, Black phosphorous (BP) and vdW heterostructures. Close attention is paid to the experimental characterization of devices under high power densities. Finally, in Section 4, we deal with the energy relaxation of photoexcited carriers in graphene and vdW heterostructures in dynamic regimes. Thermal properties of two-dimensional layered materialsAlthough the van der Waals (vdW) heterostructure should be properly regarded as a composite, its thermal properties can often be understood or at least interpreted in terms of 4 those of its constituent materials. In this section, we give an overview of the thermal transport properties of the individual two-dimensional (2D) layered materials which form the basic building blocks in van der Waals heterostructures, with particular attention paid to aspects which are relevant for energy dissipation within the heterostructure, such as the directional dependence of the thermal conductivity. Four 2D materialsgraphene, hexagonal boron nitride (hBN), molybdenum disulphide (MoS2) and black phosphorus (also known as phosphorene) are reviewed here as they are representative of the wider class of 2D materials that are used in vdW heterostructure research. We briefly discuss the similarities and differences in their thermal conductive properties and relate them to their crystal structure.Due to length constraints, no attempt is made to delve into the finer theoretical aspects of the thermal properties of individual 2D crystals. Rather, we focus our attention on the major issues in the thermal properties of 2D materials that are significant for understanding energy dissipation in individual 2D materials and heterostructures. For a more detailed and comprehensive exposition, we refer the reader to Gu and Yang's excelle...

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Phonon Transport and Thermal Conductivity in Two-Dimensional Materials

Cited by 66 publications

References 232 publications

On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs

On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs

Revisiting phonon-phonon scattering in single-layer graphene

Energy dissipation in van der Waals 2D devices

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