Journal
NANO LETTERS
Volume 21, Issue 6, Pages 2634-2641Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.1c00294
Keywords
graphene; hexagonal boron nitride; van der Waals heterostructure; interlayer rotation; interfacial thermal transport; molecular dynamics simulation
Categories
Funding
- National Natural Science Foundation of China [12075168, 11890703]
- National Key Research and Development Program of China [2017YFB0406000]
- Science and Technology Commission of Shanghai Municipality [19ZR1478600, 18JC1410900]
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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.
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.
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