Influence of F and H adsorption on the elasto-plastic properties of silicene: A DFT investigation

Abstract

The density functional theory is used here to study the influence of adsorption on the elastic and plastic properties of silicene. The hydrogen and fluorine atoms are considered as the adsorption atoms. Furthermore, two different configurations are considered for each adsorption, including semi-adsorption and fully-adsorption. Through investigation on the elastic properties of pristine and adsorbed silicene under uniaxial and biaxial loadings, it is observed that both Young's and bulk moduli of the silicene decrease by the adsorption. It is also presented that the adsorption of silicene by H and F atoms leads to a decrease in its yield strain under the uniaxial loading. However, under the biaxial loading, H and F adsorbed silicenes reach plastic deformation at larger strains, compared with the pristine nanosheet. © 2020 Elsevier B.V.