Structural and mechanical properties of pristine and adsorbed puckered arsenene nanostructures: A DFT study

Density functional theory is used here to study the influence of the adsorption on the elastic and plastic properties of the arsenene. The Al, Ga, Li and Se atoms are considered as the adsorption atoms. Investigation of Young's modulus of the pristine and adsorbed arsenene in longitudinal and transverse directions showed the anisotropic behavior of these structures. Moreover, the results showed that except for Li-adsorbed structure, longitudinal Young's modulus of other adsorbed structures are increased while the transverse Young's modulus is reduced while affected by adsorption. Besides, it was represented that except for Al-adsorbed structure, the bulk modulus of the arsenene reduces by other atomic adsorptions. Furthermore, the yield strain of Se-adsorbed structure under longitudinal uniaxial loading as well as the Ga- and Li-adsorbed structures under transverse uniaxial loading increases while other structures experience the opposite result. Finally, it was seen that despite Al- and Se-adsorbed structures, adsorbing Ga and Li atoms leads to increasing the yield strain of the structure under biaxial loading.