Thermal Transport Characteristics of Wrinkle Interface in Ultraflexible MoSSe–WX₂ (X = S, Se) Heterostructure

Thermal transport across interfaces is essential for optimizing the performance of two-dimensional heterostructures in nanoscale thermal management. Here, we explore the interfacial thermal conductance (ITC) of ultraflexible Janus MoSSe–WS2/WSe2 lateral heterostructures through nonequilibrium molecular dynamics simulations. By constructing heterostructures with different orientations and atomic configurations, we demonstrate that ITC is highly sensitive to the interfacial atomic arrangements, strain, temperature, and vacancy distribution. A distinct nonmonotonic dependence of ITC on strain is uncovered, primarily influenced by curvature-induced phonon scattering and anharmonic effects. Phonon wave packet simulations elucidate the frequency-dependent transmission behavior across the heterointerface, highlighting a significant suppression of high-frequency phonon transport. Moreover, vacancies in the transition metal layer can exert a more pronounced impact on ITC compared to those in the chalcogen layers. Our findings elucidate the microscopic mechanisms underlying thermal transport in Janus-based heterostructures and offer design guidelines for their applications in thermoelectric and heat dissipation technologies.