Mechanical properties of multilayer boron nitride with different stacking orders

The mechanical properties of multilayer boron nitride (BN) with various stacking orders are characterized by ab initio calculations. Based on the density functional theory (DFT), the values of elastic constants of AB bilayer, ABA and ABC trilayer and graphite-like BN in the harmonic elastic deformation range are revealed. DFT calculations are performed in the context of generalized gradient approximation (GGA) and by adopting the Perdew–Burke–Ernzerhof (PBE) exchange correlation. This investigation shows that Young’s modulus and Poisson’s ratio of multilayer BN are lower than those of monolayer BN. A comparative study on the mechanical properties of multilayer BN with different stacking orders is presented. It is indicated that the mechanical properties of multilayer BN are dependent on the number of layers and their stacking order.

► Characterizing the elastic properties of AB-, ABA-, ABC-stacked and graphite-like multilayer BN. ► Exploring the effect of number of layers and stacking order on the elastic properties. ► Comparative study on the elastic properties of multilayer BN, graphene, 2D BN and graphite.