Mechanical and vibrational behaviors of bilayer hexagonal boron nitride in different stacking modes

Abstract Hexagonal boron nitride (h-BN) is a semiconductor material with a wide band gap, which has great potential to serve as a nanoresonators in microelectronics and mass and force sensing fields. This paper investigates the mechanical properties and natural frequencies of bilayer h-BN nanosheets under five different stacking modes, which have been rarely studied, using molecular dynamics simulations. The mechanical properties, including Young's modulus, the ultimate stress, ultimate strain, Poisson's ratio and shear modulus, are studied for all five stacking modes. And the effects of strain rate, crystal orientation and temperature to bilayer h-BN nanosheets’ tensile properties have also been studied. Our findings suggest that bilayer h-BN nanosheets are basically an anisotropic material whose tensile properties vary substantially with stacking modes and temperature. Moreover, the natural frequencies are proposed in an explicit form based on the nonlocal theory. The differences of the fundamental natural frequencies among different stacking modes are affected by the constraint condition of bilayer h-BN sheet. The theory results match well with the simulation results. These findings establish elementary understandings of the mechanical behavior and vibration character of bilayer h-BN nanosheets under five different stacking modes, which could benefit its application in advanced nanodevices.