Reduced Thermal Transport in the Graphene/MoS₂/Graphene Heterostructure: A Comparison with Freestanding Monolayers

The thermal conductivity of the graphene-encapsulated MoS₂ (graphene/MoS₂/graphene) van der Waals heterostructure is determined along the armchair and zigzag directions with different twist angles between the layers using molecular dynamics (MD) simulations. The differences in the predictions relative to those of the monolayers are analyzed using the phonon power spectrum and phonon lifetimes obtained by spectral energy density analysis. The thermal conductivity of the heterostructure is predominantly isotropic. The out-of-plane phonons of graphene are suppressed because of the interaction between the adjacent layers that results in the reduced phonon lifetime and thermal conductivity relative to monolayer graphene. The occurrence of an additional nonzero phonon branch at the Γ point in the phonon dispersion curves of the heterostructure corresponds to the breathing modes resulting from stacking of the layers in the heterostructure. The thermal sheet conductance of the heterostructure being an order of magnitude larger than that of monolayer MoS₂, this van der Waals material is potentially suitable for efficient thermal packaging of photoelectronic devices. The interfacial thermal conductance of the graphene/MoS₂ bilayer as a function of the heat flow direction shows weak thermal rectification