Moiré-Driven Interfacial Thermal Transport in Twisted Transition Metal Dichalcogenides

Abstract: Cross-plane thermal conductivity in homogeneous transition metal dichalcogenides (TMDs) exhibits a strong dependence on twist angle, originating from atomic reconstruction within moir\'e superlattices. This reconstruction redistributes interlayer stacking modes, reducing high-efficiency thermal transport regions and softening the transverse acoustic phonon modes as the twist angle increases. We propose a general theoretical expression to capture this behavior, validated against non-equilibrium molecular dynamics simulations across both homo- and heterogeneous twisted TMDs structures, as well as homogeneous twisted graphene and hexagonal boron nitride stacks. Our model demonstrates that the interfacial thermal conductance (ITC) scales with the twist angle ($\theta$) as $\ln{\left(\text{ITC}\right)} \propto e^{-\sqrt{\theta}}$. These findings advance the understanding of twist-engineered interfacial thermal transport, offering design principles for optimizing thermal management in devices based on van der Waals layered materials.