Unveiling the magic of twist angle: Thermal transport in Two-dimensional Graphene/MoS2/Graphene Heterostructures

Abstract

Thermal transport properties of two-dimensional vdW heterostructures have attracted considerable research interests in electron-related devices due to their powerful capability of multi-functional integration. Herein, we investigated the in-plane and out-of-plane thermal conductivity of graphene/MoS2 heterostructures under various twist angles utilizing molecular dynamics simulations. It was found that the in-plane thermal conductivity of MoS2 layer in heterostructures decreases with twist angle. Notably, the lowest thermal conductivity occurs at a twist angle of 10.893°, just 47.3 % of that in untwisted MoS2 layers in heterostructure. In addition, the interlayer interfacial thermal resistance between graphene and MoS2 layer increases with the twist angle but decreases with the layer numbers of graphene. The atomic position deviation, potential energy surface, phonon state of density are calculated to reveal the regulation mechanism of thermal conductivity by twist angle. Interestingly, it is found that the twist angles and the layer numbers of graphene can control the atomic vibration arising from potential energy surfaces and phonon transport through the overlap of phonon density of states between graphene and MoS2 layers. This study can provide valuable insights into the thermal conductivity modulation and phonon transport mechanism of heterostructures.