Strain effects on the interfacial thermal conductance of graphene/h-BN heterostructure
Strain effects on the interfacial thermal conductance of graphene/h-BN heterostructure
复制标题
应变对石墨烯/h-BN异质结构界面热导的影响
DOI：
10.1016/j.nanoms.2021.05.009
复制
发表时间：
2021-08
影响因子：
9.9
通讯作者：
Cheng Yan
中科院分区：
文献类型：
--
作者：
Feng Liu;YouKun Gong;Rui Zou;Huiming Ning;Ning Hu;Yaolu Liu;Liangke Wu;Fuhao Mo;Shaoyun Fu;Cheng Yan
先前的实验和计算结果已经证实，二维（2D）材料的热导率可以受到应变的显著影响。对探索相关机制给予了大量关注。然而，二维异质结的界面热导（ITC）的应变效应引起的关注很少。本文采用非平衡分子动力学（NEMD）方法对石墨烯/六方氮化硼（GR/h-BN）异质结构进行模拟，研究应变对ITC的影响。考虑了三种类型的菌株，即，拉伸应变、压缩应变和剪切应变。结果表明，应变能有效地调节GR/h-BN异质结构的ITC，应变加载方向也会影响ITC。通常，除了BN-C系统在小的拉伸应变下之外，拉伸应变降低异质结构的ITC;压缩应变和剪切应变都增加ITC，特别是在小的应变下。对于NB-C体系，其对应变加载方向更为敏感，且其x剪应变为0.06时，ITC的强化效果最好。我们的研究结果还表明，离面变形削弱了原子的面内振动，导致减少界面的热能输运。
Previous experimental and computational results have confirmed that the thermal conductivity of a two-dimensional (2D) material can be considerably affected by strain. Numerous attention has been paid to explore the relevant mechanisms. However, the strain effects on the interfacial thermal conductance (ITC) of 2D heterostructure have attracted little attention. Herein, the non-equilibrium molecular dynamics (NEMD) simulations were conducted to the graphene/hexagonal boron nitride (GR/h-BN) heterostructure to investigate the strain effects on the ITC. Three types of strains were considered, i.e., tensile strain, compressive strain, and shear strain. The results indicate that the strain can adjust the ITC for the GR/h-BN heterostructure effectively, and the strain loading direction also influences the ITC. Generally, the tensile strain reduces the ITC of the heterostructure, in addition to the BN-C system at small tensile strain; both the compressive strain and shear strain increase the ITC, especially at a small strain. For the NB-C system, it is more sensitive to the strain loading direction and theyxshear strain of 0.06 is the most effective way to strengthen the ITC. Our results also show that the out-of-plane deformation weakens the in-plane vibration of atoms, leading to a reduction of the interfacial thermal energy transport.
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