Investigating elastic and plastic characteristics of monolayer phosphorene under atomic adsorption by the density functional theory

In this paper, the density functional theory is used to study the elastic and plastic properties of monolayer phosphorene with and without atomic adsorption. Different atoms, including Li, Mg, O, Al, Pt, Pd and Mo are selected for this purpose. It is shown that adsorption of the phosphorene nanosheet by the majority of selected atoms leads to increasing the elastic modulus of armchair phosphorene, whereas that of zigzag phosphorene decreases by the atomic adsorption. Furthermore, adsorbing the armchair phosphorene nanosheet by all of the selected atoms leads to increasing the width of the harmonic region and decreasing the width of the inharmonic region. It is also observed that adsorbing the zigzag phosphorene nanosheet by all of the selected atoms results in decreasing the yield strain. •DFT is used to study the effect of adsorption on the elastic and plastic properties of monolayer phosphorene.•Different atoms, including Li, Mg, O, Al, Pt, Pd and Mo are selected for this purpose.•Majority of selected atoms increase the elastic modulus of armchair phosphorene, while it decreases that of the zigzag one.•Adsorption of Pt and Pd atoms increase the bulk modulus of the phosphorene.•Adsorption of Mg and O leads to increasing the yield strain of monolayer phosphorene in the armchair direction.