Critical role of the bending stiffness of the monolayer black phosphorus in its mechanical behaviors: molecular dynamics simulation

Black phosphorus (BP) is a novel two-dimensional nanostructure with wide potential applications in such areas as nanoresonators and nanosensors. In this study, we concentrate on the role of the bending stiffness of the BP monolayer in its mechanical performances, including tension, compression, buckling and bending. Firstly, the stress-strain curve and Young's modulus of the single layer black phosphorus (SLBP) nanoribbon with different chiral structures are obtained in the tension process via the molecular dynamics (MD) simulation. Next, the loading behavior of the SLBP nanoribbon during compression is simulated via MD. It was found that the bending stiffness of the nanoribbon has an essential effect on its postbuckling behaviors, and an empirical formula is proposed which can accurately depict the postbuckling process. Eventually, the bending properties of chiral SLBP nanoribbons are explored via the MD simulation, and the modified expression of the bending stiffness can better predict its large deflection. These findings are beneficial for us to fully understand mechanical responses of BP, which hold implications in engineering new materials and devices at nanoscale.