Structural and mechanical properties of Sb and SbX (X=H, F, Cl and Br) monolayers

Abstract

The influences of four different types of atoms (H, F, Cl and Br) on the elastic and plastic properties of antimonene nanosheet are investigated in this paper using the density functional theory. For this purpose, the SIESTA software is used. It is concluded that Young's modulus of the antimonene nanosheet under the uniaxial strain and bulk modulus under the biaxial strain significantly decreases by the adsorption. Moreover, it is shown that due to the negligible difference in the Young's moduli of these structures they have isotropic behavior. Furthermore, the influence of the adsorption on the plastic properties of the antimonene nanosheet is studied by extending the loading until the indication of the plastic behavior. It is shown that the yield strain of the antimonene nanosheet under the uniaxial strain decreases by the adsorption. However, interestingly, it is observed that the adsorption of named atoms increase the plastic strain under the biaxial loading. © 2020