Deformation behaviour of silicene with dislocation dipoles under uniaxial tension

Silicene, as a silicon analogue of graphene, has attracted increasing attention due to its combination of physical and chemical properties, making it a relevant material for flexible electronics and nanotechnology. In this study, molecular dynamics simulations were used to study the effect of dislocation dipoles on the deformation behavior and mechanical properties of silicene under uniaxial tension. The wrinkle formation during tension was analyzed. Dislocation dipoles with different arm lengths were considered. A comparative analysis with graphene, the benchmark two-dimensional material, was also performed. The results showed that the strength of silicene smoothly decreases with increasing defect size. In contrast, graphene exhibits a sharp drop in strength when a critical defect size is reached; thereafter, further increases in the defect size have little effect on its mechanical properties. At the same time, the fracture strain of both materials depends only weakly on defects due to their ability to form wrinkles, which redistribute stress throughout the structure. The simulation results revealed differences in the wrinkle morphology of graphene and silicene, which are determined by their atomic structures. The planar structure of graphene forms uniform one-dimensional ripples, whereas the buckled structure of silicene leads to the formation of inhomogeneous wrinklons. Unlike graphene, with transition from a flat to a wrinkled state and from a wrinkled to a flat state again during deformation, the wrinkles in silicene persist until failure. These results are important for studying the strength and defect influence in two-dimensional materials, as well as for assessing their potential applications in flexible electronics.