Investigating the effects of H and F adsorption on the elastic and plastic properties of arsenene nanosheets

Abstract

The adsorption of the hydrogen and fluorine atoms on the arsenene nanosheet is simulated herein. The density functional theory is utilized for this purpose. The influence of the H and F adsorptions on the elastic and plastic properties of the arsenene is investigated. It is shown that Young's modulus of the arsenene nanosheet under the uniaxial tension significantly degrades by the adsorption. Similarly, the bulk modulus under the biaxial strain experiences large reduction by the adsorption. For investigating the influence of the adsorption on the plastic properties of the arsenene nanosheet, the loading is extended until the sign of the plastic behavior is appeared. It is shown that under the uniaxial tension, as the elastic and bulk moduli, the plastic strain is also decreased. However, interestingly, it is observed that H and F adsorption leads to increasing the plastic strain under the biaxial loading. © 2019 Elsevier B.V.