| Summary: | The thermal conductivity and interface thermal conductance of graphene stacked MoS<sub>2</sub> (graphene/MoS<sub>2</sub>) 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 (<i>K</i>) and interfacial thermal conductance (<i>G</i>) via MD simulations. The predicted <i>Κ</i> of monolayer graphene and monolayer MoS<sub>2</sub> reached 1458.7 W/m K and 55.27 W/m K, respectively. The thermal conductance across the graphene/MoS<sub>2</sub> interface was calculated to be 8.95 MW/m<sup>2</sup> K at 300 K. The <i>G</i> 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.
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