Transition from incoherent to coherent phonon thermal transport across graphene/h-BN van der Waals superlattices

AbstractGraphene based two-dimensional (2D) van der Waals (vdW) materials have attracted enormous attention because of their extraordinary physical properties. In this study, we explore the temperature and interlayer coupling induced thermal transport across the graphene/2D-SiC vdW interface using non-equilibrium molecular dynamics and transient pump probe methods. We find that the in-plane thermal conductivity κ deviates slightly from the 1/T law at high temperatures. A tunable κ is found with the variation of the interlayer coupling strength χ. The interlayer thermal resistance R across graphene/2D-SiC interface reaches 2.71 $$\times$$ × 10–7$${\text{Km}}^{2} /{\text{W}}$$ Km 2 / W at room temperature and χ = 1, and it reduces steadily with the elevation of system temperature and χ, demonstrating around 41% and 56% reduction with increasing temperature to 700 K and a χ of 25, respectively. We also elucidate the heat transport mechanism by estimating the in-plane and out-of-plane phonon modes. Higher phonon propagation possibility and Umklapp scattering across the interface at high temperatures and increased χ lead to the significant reduction of R. This work unveils the mechanism of heat transfer and interface thermal conductance engineering across the graphene/2D-SiC vdW heterostructure.

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Thermal transport in van der Waals graphene/boron-nitride structure: a molecular dynamics study

The European Physical Journal Plus ◽

10.1140/epjp/s13360-021-01901-2 ◽

2021 ◽

Vol 136 (9) ◽

Author(s):

M. Sadegh Alborzi ◽

Ali Rajabpour

Keyword(s):

Molecular Dynamics ◽

Boron Nitride ◽

Thermal Transport ◽

Van Der Waals

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Anisotropic thermal transport in van der Waals layered alloys WSe2(1-x)Te2x

Applied Physics Letters ◽

10.1063/1.5028258 ◽

2018 ◽

Vol 112 (24) ◽

pp. 241901 ◽

Cited By ~ 15

Author(s):

Xin Qian ◽

Puqing Jiang ◽

Peng Yu ◽

Xiaokun Gu ◽

Zheng Liu ◽

...

Keyword(s):

Thermal Transport ◽

Van Der Waals

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Coherent phonon thermal transport in nanoribbons of gold and silver

10.1063/1.5113212 ◽

2019 ◽

Author(s):

Gurvinder Singh ◽

Krishan Kumar ◽

R. K. Moudgil

Keyword(s):

Thermal Transport ◽

Coherent Phonon

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Thermal Transport in One-Dimensional Van Der Waals Heterostructures: Effects of Coating Layers on the Thermal Conductivity of Carbon Nanotubes

10.26434/chemrxiv.13125752.v1 ◽

2020 ◽

Author(s):

Penghua Ying ◽

Jin Zhang ◽

Yao Du ◽

Zheng Zhong

Keyword(s):

Heat Flux ◽

Thermal Transport ◽

Van Der Waals ◽

Thermal Conductance ◽

One Dimensional ◽

Interfacial Thermal Conductance ◽

Quantitative Understanding ◽

Non Equilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

The Individual

In this paper, we conduct a comprehensive investigation on the thermal transport in one-dimensional (1D) van der Waals (vdW) heterostructures by using non-equilibrium molecular dynamics simulations. It is found that the boron nitride nanotube (BNNT) coating can increase the thermal conductance of inner carbon nanotube (CNT) base by 36%, while the molybdenum disulfide nanotube (<a>MSNT</a>) coating can reduce the thermal conductance by 47%. The different effects of BNNT and MSNT coatings on the thermal transport behaviors of 1D vdW heterostructures are explained by the competition mechanism between improved heat flux and increased temperature gradient in 1D vdW heterostructures. By taking CNT@BNNT@MSNT as an example, thermal transport in 1D vdW heterostructures containing three layers is also investigated. It is found that the coaxial BNNT-MSNT coating can significantly reduce the thermal conductance of inner CNT base by 61%, which is even larger than that of an individual MSNT coating. This unexpected reduction in thermal conductance of CNT@BNNT@MSNT can be explained by the suppression of heat flux arising from the possible compression effect, since BNNT-MSNT coating in CNT@BNNT@MSNT can more significantly suppress the vibration of inner CNT when compared to the individual MSNT coating in CNT@MSNT. In addition to the in-plane thermal transport, the interfacial thermal conductance between inner and outer nanotubes in 1D vdW heterostructures is also examined to provide a quantitative understanding of the thermal transport behaviors of1D vdW heterostructures. This work is expected to provide molecular insights into tailoring the heat transport in carbon base 1D vdW heterostructures and thus facilitate their broader applications as thermal interface materials.

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Lateral and flexural thermal transport in stanene/2D-SiC van der Waals heterostructure

Nanotechnology ◽

10.1088/1361-6528/abb491 ◽

2020 ◽

Vol 31 (50) ◽

pp. 505702 ◽

Cited By ~ 2

Author(s):

Shihab Ahammed ◽

Md Sherajul Islam ◽

Imon Mia ◽

Jeongwon Park

Keyword(s):

Thermal Transport ◽

Van Der Waals ◽

Van Der Waals Heterostructure

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Factors influencing thermal transport across graphene/metal interfaces with van der Waals interactions

Nanoscale ◽

10.1039/c9nr03538a ◽

2019 ◽

Vol 11 (30) ◽

pp. 14155-14163 ◽

Cited By ~ 4

Author(s):

Haiying Yang ◽

Yunqing Tang ◽

Ping Yang

Keyword(s):

Green’S Function ◽

Green's Function ◽

Thermal Transport ◽

Van Der Waals ◽

Thermal Conductance ◽

Van Der Waals Interactions ◽

Factors Influencing ◽

Metal Interfaces ◽

Non Equilibrium Green’S Function ◽

Non Equilibrium

We implement non-equilibrium Green's function (NEGF) calculations to investigate thermal transport across graphene/metal interfaces with interlayer van der Waals interactions to understand the factors influencing thermal conductance across the interface.

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