Mechanical properties of pristine and Fe, v and Ti doped arsenene: Density functional theory calculation

Abstract

In this paper, the density functional theory is used to study the mechanical properties of pristine and doped arsenene. Fe, Ti and V doped arsenenes with the doping percentages of 25% and 50% are considered for investigation. Applying uniaxial and biaxial strains on the pristine and doped arsenene nanosheets, their Young's and bulk moduli are evaluated. It is observed that the elastic modulus of doped arsenene is smaller than that of pristine one. The most and least reductions in the elastic modulus of the arsenene nanosheet are for doping with Ti and V atoms, respectively. Also, the inharmonic region of the pristine arsenene is larger than that of doped ones. Finally, by increasing the applied strain, the plastic properties of arsenene are investigated. © 2018 IOP Publishing Ltd.