A DFT-based finite element approach for studying elastic properties, buckling and vibration of the arsenene.

A finite element model is developed to modeli the arsenene nanosheet. To obtain the element properties, which are used to represent As-As bonds in the structure of the arsenene, first principle calculation is used. The developed model is then used to compute Young's modulus, critical compressive force and the fundamental frequency of the arsenene nanosheet with different geometrical parameters. It is seen that the employed finite element model can be efficiently used to predict surface Young's modulus of the arsenene. Furthermore, larger arsenene nanosheets have larger surface Young's modulus. In the next step, the critical compressive forces of the arsenene nanosheet under different boundary conditions are computed. It is seen that the influence of the boundary conditions has higher impact on the bunking force of the smaller arsenenes nanosheets. Finally, investigating the vibrational characteristics of the arsenene nanosheets revealed that increasing the horizontal side length at a constant vertical side length leads to a reduction in the fundamental natural frequency.