Thermal Conductivity of MoS2 and Graphene/MoS2 Heterojunction

With the development of the miniaturization of electronic devices, controlling heat dissipation has become a key factor, which affects the service life of devices and energy utilization efficiency. Therefore, it is particularly important to study the heat conduction mechanism of nanomaterials inside microelectronic devices. Herein, the thermal conductivity of MoS 2 and graphene/MoS 2 heterojunctions using the bond‐order–length–strength theory and the local bond average method is quantitatively analyzed; the functional relationship between the thermal conductivity and the number of layers, temperature, and pressure is established; and the variation trend of thermal conductivity of materials with these factors is studied. The results show that the thermal conductivity of MoS 2 and graphene/MoS 2 heterojunctions is inversely proportional to the number of layers and temperature, proportional to the pressure. The work provides a simple and effective method for the study of thermal transport properties of 2D materials and heterojunction systems from the perspective of chemical bonding changes at the atomic level.