Ren Weijun, Ouyang Yulou, Jiang Pengfei, Yu Cuiqian, He Jia, Chen Jie
Center for Phononics and Thermal Energy Science, China-EU Joint Lab for Nanophononics, School of Physics Science and Engineering, Tongji University, Shanghai 200092, People's Republic of China.
Nano Lett. 2021 Mar 24;21(6):2634-2641. doi: 10.1021/acs.nanolett.1c00294. Epub 2021 Mar 3.
Graphene/hexagonal boron nitride (-BN) van der Waals (vdW) heterostructure has aroused great interest because of the unique Moiré pattern. In this study, we use molecular dynamics simulation to investigate the influence of the interlayer rotation angle θ on the interfacial thermal transport across graphene/-BN heterostructure. The interfacial thermal conductance of graphene/-BN interface reaches 509 MW/(mK) at 500 K without rotation, and it decreases monotonically with the increase of the rotation angle, exhibiting around 50% reduction of with θ = 26.33°. The phonon transmission function reveals that 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 θ, leading to the rotation angle-dependent . This work uncovers the physical mechanisms for controlling interfacial thermal transport across vdW heterostructure via interlayer rotation.
石墨烯/六方氮化硼（-BN）范德华（vdW）异质结构因其独特的莫尔图案而引起了极大的关注。在本研究中，我们使用分子动力学模拟来研究层间旋转角θ对跨石墨烯/-BN异质结构的界面热输运的影响。在500 K且无旋转时，石墨烯/-BN界面的界面热导率达到509 MW/(m²K)，并且随着旋转角的增加而单调降低，当θ = 26.33°时，热导率降低约50%。声子传输函数表明，热导率主要由低于10 THz的低频声子贡献。旋转时，界面石墨烯层中的表面波动增强，低频声子的传输函数随θ的增加而降低，导致热导率与旋转角相关。这项工作揭示了通过层间旋转控制跨vdW异质结构的界面热输运的物理机制。
