The Impact of Interlayer Rotation on Thermal Transport Across Graphene/Hexagonal Boron Nitride van der Waals Heterostructure

Graphene/hexagonal boron nitride (h-BN) van der Waals (vdW) heterostructure has aroused great interest because of the unique Moire pattern. In this study, we use molecular dynamics simulation to investigate the influence of the interlayer rotation angle theta on the interfacial thermal transport across graphene/h-BN heterostructure. The interfacial thermal conductance G of graphene/h-BN interface reaches 509 MW/(m(2)K) at 500 K without rotation, and it decreases monotonically with the increase of the rotation angle, exhibiting around 50% reduction of G with theta = 26.33 degrees. The phonon transmission function reveals that G is dominantly contributed by the low-frequency phonons below 10 THz. Upon rotation, the surface fluctuation in the interfacial graphene layer is enhanced, and the transmission function for the low-frequency phonon is reduced with increasing theta, leading to the rotation angle-dependent G. This work uncovers the physical mechanisms for controlling interfacial thermal transport across vdW heterostructure via interlayer rotation.

Automated summary

This study explores the influence of interlayer rotation angle theta on interfacial thermal transport across graphene/h-BN heterostructure using molecular dynamics simulation. The thermal conductance at the interface decreases with increasing rotation angle, mainly due to the reduction in low-frequency phonon contribution. Rotation enhances surface fluctuation in the graphene layer, leading to a rotation angle-dependent thermal conductance.