Intrinsic Curvature-Induced Regulation of Interfacial Thermal Transport in Janus TMD Heterostructures

Efficient interfacial thermal transport in two-dimensional heterostructures is essential for improving heat dissipation and operational stability in next-generation energy conversion and energy electronic devices. Here, nonequilibrium molecular dynamics simulations are employed to investigate the thermal transport behaviors of WSSe/MoS₂ and WSSe/MoSe₂ lateral heterostructures. Unlike the commonly assumed flat interface, both heterostructures spontaneously form an intrinsically curved interface after relaxation, introducing a unique structural feature for phonon transport. The armchair interface exhibits higher interfacial thermal conductance than the zigzag counterpart due to stronger phonon coupling. Furthermore, external strain can effectively regulate thermal transport through the competition between interface flattening and phonon scattering, while increasing temperature enhances thermal conductance by activating low-frequency phonons. In contrast, vacancy defects also significantly suppress heat transfer by disrupting interfacial bonding. This work reveals the critical role of intrinsic interface curvature in phonon-mediated thermal transport and provides a new strategy for designing high-performance thermal management materials based on Janus heterostructures for advanced energy conversion and storage technologies.