Strain effects on the interfacial thermal conductance of graphene/h-BN heterostructure

Abstract

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 the yx shear 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.

Keywords

• Graphene
• h-BN
• Heterostructure
• Strain engineering
• Interfacial thermal conductance
• NEMD