Structural and mechanical properties characterization of arsenene nanosheets under doping effect of transition metals: A DFT study

Abstract

In the current study, the density functional theory is utilized to investigate the elastic and plastic properties of the 2×2 and 3×3 pristine and transition metal (TM) doped arsenene. Different atoms, including Co, Cr, Fe, Mn, Ni, Sc, Ti and V are selected for this purpose. It is shown that doping of the transition metal atoms would result in the reduction of Young's and bulk moduli of the pristine structure. In addition, the isotropic behavior of these nanosheets was shown by comparing the Young's moduli of both pristine and doped structures in armchair and zigzag directions. Furthermore, the plastic behavior of these structures was investigated by increasing the applied loading. It was seen that the yield strain of both 2×2 and 3×3 nanosheets was reduced under uniaxial loading. However, under the biaxial loading, the yield strain of 2×2 Co, Ni and Ti doped structures was increased while other 2×2 and 3×3 nanosheets experienced the opposite result. © 2020 Elsevier B.V.