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 moiré 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.

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Cited by in corpus (3)

• PYSED: A tool for extracting kinetic-energy-weighted phonon dispersion and lifetime from molecular dynamics simulations
• Probing the ideal limit of interfacial thermal conductance in two-dimensional van der Waals heterostructures
• Interface phonon modes governing the ideal limit of thermal transport across diamond/cubic boron nitride interfaces