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.

Automated summary

The elastic and plastic properties of monolayer phosphorene with atomic adsorption were studied using density functional theory. Different atoms were selected and it was found that adsorption with most atoms increased the elastic modulus of armchair phosphorene while decreasing that of zigzag phosphorene. Additionally, adsorption changed the width of different regions in the nanosheet.