Youzhe Yang , Jun Ma , Jie Yang , Ning Wei , Yingyan Zhang
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The cross-plane TC can be further reduced by applying tensile strains or decreasing interlayer coupling strength. These findings elucidate the significant role the composition distribution plays in the thermal transport of GBN vdW heterostructures. However, the mechanical properties (Young's nodulus and tensile strength) of the new vdW heterostructures are insensitive to the composition distribution. 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引用次数: 0
摘要
热导率(TC)低的纳米材料是热电材料的理想候选材料。在这个方向上,我们设计了创新的多层石墨烯/h-BN(GBN)范德华(vdW)异质结构,其梯度成分分布(C、B 和 N 原子)受到了新合成的碳氮化硼纳米片的启发。构建并研究了三种类型的 26 层 GBN 模型,即 U 型、X 型和 A 型,分别代表碳原子沿横面方向的均匀分布、对称分布和不对称分布。基于非平衡分子动力学(NEMD)模拟,我们证实 X 形 GBN 模型的横面 TC 值最低,约为均匀 U 形石墨烯的 7 倍。通过施加拉伸应变或降低层间耦合强度,可进一步减小横面TC。这些发现阐明了成分分布在 GBN vdW 异质结构热传输中的重要作用。然而,新型 vdW 异质结构的机械性能(杨氏结核系数和拉伸强度)对成分分布并不敏感。我们的工作为通过材料设计操纵多层 GBN vdW 异质结构的界面热传输提供了一个新的视角,并为合理设计基于 vdW 异质结构的具有定制热性能的热电材料提供了有用的指导。
Tuning cross-plane thermal conductivity of multilayer graphene/h-BN vdW heterostructures via composition distribution
Nanomaterials with low thermal conductivity (TC) are ideal candidates as thermoelectric materials. In this direction, we design innovative multilayer graphene/h-BN (GBN) van der Waals (vdW) heterostructures with gradient composition distribution (C, B and N atoms), inspired by the newly synthesized boron carbonitride nanosheets. Three types of 26-layer GBN models are constructed and investigated, i.e. U-shape, X-shape, A-shape, representing uniform, symmetrical, and asymmetrical distributions of carbon atoms along the cross-plane direction, respectively. Based on non-equilibrium molecular dynamics (NEMD) simulation, we confirm that X-shape GBN model possess the lowest cross-plane TC, approximately 7 times smaller than that of the uniform U-shape graphene. The cross-plane TC can be further reduced by applying tensile strains or decreasing interlayer coupling strength. These findings elucidate the significant role the composition distribution plays in the thermal transport of GBN vdW heterostructures. However, the mechanical properties (Young's nodulus and tensile strength) of the new vdW heterostructures are insensitive to the composition distribution. Our work provides a new perspective for manipulating the interfacial thermal transport of multilayer GBN vdW heterostructures by means of material design and offers a useful guide for rationally designing thermoelectric materials with tailored thermal properties based on vdW heterostructures.
期刊介绍:
International Journal of Heat and Mass Transfer is the vehicle for the exchange of basic ideas in heat and mass transfer between research workers and engineers throughout the world. It focuses on both analytical and experimental research, with an emphasis on contributions which increase the basic understanding of transfer processes and their application to engineering problems.
Topics include:
-New methods of measuring and/or correlating transport-property data
-Energy engineering
-Environmental applications of heat and/or mass transfer