Surface reconstruction enhanced interfacial thermal conductance between CsPbI3 and graphene

The CsPbI3 is a promising candidate for solar cell applications, and two-dimensional materials such as graphene have been proposed as the surface coverings to enhance its stability. In this work, molecular dynamics simulations are conducted to investigate the thermal transport across the interface between CsPbI3 and graphene, which is important for enhancing the thermal stability of CsPbI3 based devices. Our studies reveal bistable configurations for the interface, i.e., the suspended state and the adsorbed state, which can be well interpreted by the competition between the bending energy and the cohesive energy of graphene at the interface. According to the bistable configurations, the interfacial thermal conductivity can be enhanced by the interface roughness, resulting from the roughness-induced strong oscillating of graphene in the suspended state and the surface reconstruction-enhanced coupling in the adsorbed state. These findings provide new insights into the thermal management for CsPbI3 solar cells, and propose an innovative approach for efficient heat dissipation.