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Interfacial Thermal Conductance across Graphene/MoS 2 van der Waals Heterostructures

Author

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  • Shuang Wu

    (Merchant Marine College, Shanghai Maritime University, Pudong New Area, Shanghai 201306, China
    School of Science, Shanghai Polytechnic University, Pudong New Area, Shanghai 201209, China)

  • Jifen Wang

    (Merchant Marine College, Shanghai Maritime University, Pudong New Area, Shanghai 201306, China
    School of Science, Shanghai Polytechnic University, Pudong New Area, Shanghai 201209, China)

  • Huaqing Xie

    (School of Environmental and Material Engineering, College of Engineering, Shanghai Polytechnic University, Pudong New Area, Shanghai 201209, China)

  • Zhixiong Guo

    (Department of Mechanical and Aerospace Engineering, Rutgers, The State University of New Jersey, Piscataway, 08854 NJ, USA)

Abstract

The thermal conductivity and interface thermal conductance of graphene stacked MoS 2 (graphene/MoS 2 ) van der Waals heterostructure were studied by the first principles and molecular dynamics (MD) simulations. Firstly, two different heterostructures were established and optimized by VASP. Subsequently, we obtained the thermal conductivity ( K ) and interfacial thermal conductance ( G ) via MD simulations. The predicted Κ of monolayer graphene and monolayer MoS 2 reached 1458.7 W/m K and 55.27 W/m K, respectively. The thermal conductance across the graphene/MoS 2 interface was calculated to be 8.95 MW/m 2 K at 300 K. The G increases with temperature and the interface coupling strength. Finally, the phonon spectra and phonon density of state were obtained to analyze the changing mechanism of thermal conductivity and thermal conductance.

Suggested Citation

  • Shuang Wu & Jifen Wang & Huaqing Xie & Zhixiong Guo, 2020. "Interfacial Thermal Conductance across Graphene/MoS 2 van der Waals Heterostructures," Energies, MDPI, vol. 13(21), pages 1-13, November.
  • Handle: RePEc:gam:jeners:v:13:y:2020:i:21:p:5851-:d:442260
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    References listed on IDEAS

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    1. Ke Cao & Shizhe Feng & Ying Han & Libo Gao & Thuc Hue Ly & Zhiping Xu & Yang Lu, 2020. "Elastic straining of free-standing monolayer graphene," Nature Communications, Nature, vol. 11(1), pages 1-7, December.
    2. Ma, Sainan & Chiu, Chun Pang & Zhu, Yujiao & Tang, Chun Yin & Long, Hui & Qarony, Wayesh & Zhao, Xinhua & Zhang, Xuming & Lo, Wai Hung & Tsang, Yuen Hong, 2017. "Recycled waste black polyurethane sponges for solar vapor generation and distillation," Applied Energy, Elsevier, vol. 206(C), pages 63-69.
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