First-principles investigation of mechanical properties of silicene, germanene and stanene (1703.06787v1)

Abstract: Two dimensional allotropes of group IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been experimentally fabricated lately. In this study, first principles density functional theory calculations were utilized to investigate the mechanical properties of single layer and free standing silicene, germanene and stanene. Uniaxial tensile and compressive simulations were carried out to probe and compare stress strain properties; such as the Young modulus, Poisson ratio and ultimate strength. We evaluated the chirality effect on the mechanical response and bond structure of the 2D substrates. Our first principles simulations suggest that in all studied samples application of uniaxial loading can alter the electronic nature of the buckled structures into the metallic character. Our investigation provides a general but also useful viewpoint with respect to the mechanical properties of silicene, germanene and stanene.