Interfacial thermal conductance across graphene/mos2 van der waals heterostructures

Shuang Wu, Jifen Wang, Huaqing Xie, Zhixiong Guo

Research output: Contribution to journalArticlepeer-review


The thermal conductivity and interface thermal conductance of graphene stacked MoS2 (graphene/MoS2 ) 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 K of monolayer graphene and monolayer MoS2 reached 1458.7 W/m K and 55.27 W/m K, respectively. The thermal conductance across the graphene/MoS2 interface was calculated to be 8.95 MW/m2 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.

Original languageEnglish (US)
Article number5851
Issue number21
StatePublished - Nov 1 2020

All Science Journal Classification (ASJC) codes

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Energy (miscellaneous)
  • Control and Optimization
  • Electrical and Electronic Engineering


  • First-principle
  • Graphene/MoS
  • Interfacial thermal conductance
  • Molecular dynamics
  • Thermal conductivity


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