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

Shuang Wu, Jifen Wang, Huaqing Xie and Zhixiong Guo
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Shuang Wu: Merchant Marine College, Shanghai Maritime University, Pudong New Area, Shanghai 201306, China
Jifen Wang: Merchant Marine College, Shanghai Maritime University, Pudong New Area, Shanghai 201306, 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

Energies, 2020, vol. 13, issue 21, 1-13

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.

Keywords: graphene/MoS 2; thermal conductivity; interfacial thermal conductance; first-principle; molecular dynamics (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2020
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