In this paper, mechanical properties of graphene/hexagonal boron nitride (G/h-BN) van der Waals (vdW) heterostructure with various sizes and at different temperatures are investigated by performing molecular dynamics simulations. Furthermore, the effect of vertical vdW interactions on the Young’s modulus of substrate materials is discussed. We find that mechanical performances of G/h-BN heterostructure are significant dependent on sizes and temperatures, and double-elastic deformation as well as enhancement of tensile modulus is observed because of vdW interactions. Due to vertical constraint, the double-elastic deformation of graphene substrate takes place at 300 K. Additionally, the out-of-plane displacements become smaller thus the Young’s modulus of substrate is enhanced. It is also discovered that there is pre-stress in graphene layer and h-BN layer without tensile loading. The study provides a theoretical basis for the performance and application of G/h-BN heterostructure.

本文通过分子动力学模拟研究了石墨烯/六方氮化硼（G / h-BN）范德华（vdW）异质结构在各种尺寸和温度下的力学性能。此外，讨论了垂直vdW相互作用对衬底材料的杨氏模量的影响。我们发现G / h-BN异质结构的机械性能显着取决于尺寸和温度，并且由于vdW相互作用观察到双弹性变形以及拉伸模量的提高。由于垂直约束，石墨烯衬底在300 K处发生了双弹性变形。此外，平面外位移变小，因此衬底的杨氏模量得到了增强。还发现石墨烯层和h-BN层中存在预应力而没有拉伸载荷。该研究为G / h-BN异质结构的性能和应用提供了理论依据。