Youzhe Yang , Jun Ma , Jie Yang , Ning Wei , Yingyan Zhang
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引用次数: 0
Abstract
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