Moiré-Driven Interfacial Thermal Transport in Twisted Transition Metal Dichalcogenides.

Abstract

Cross-plane thermal conductivity in homogeneous transition metal dichalcogenides (TMDs) exhibits a pronounced dependence on interfacial 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 framework to capture this behavior, validated against nonequilibrium molecular dynamics simulations across both homo- and heterogeneous twisted TMD structures, as well as homogeneous twisted graphene and hexagonal boron nitride stacks. Our model reveals that the interfacial thermal conductance (ITC) scales with the twist angle (θ) as <math xmlns="http://www.w3.org/1998/Math/MathML"><mi>ln</mi><mrow><mo>(</mo><mi>ITC</mi><mo>)</mo></mrow><mo>∝</mo><msup><mrow><mi>e</mi></mrow><mrow><mrow><mo>-</mo></mrow><mrow><msqrt><mi>θ</mi></msqrt></mrow></mrow></msup></math>. 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.