Effect of Stone–Wales defects and transition-metal dopants on arsenene: a DFT study

Abstract

The structural, electronic, and magnetic properties of 3d transition metal (TM) atom (Sc, V, Cr, Mn, Co, and Cu) doped Stone–Wales (SW) defect arsenene were systematically investigated by density functional theory (DFT). The results indicated that the properties of arsenene were effectively changed by the SW-defect and TM-doping. Furthermore, chemical bonds formed between the TM-dopants and the adjacent As atoms of the SW-defect. The dopants Sc, Mn, and Cu induced an indirect-to-direct bandgap transition, and the doping of V, Cr, and Mn in SW-defect arsenene exhibited magnetic states. The magnetic moments of the systems depended on the number of spin-localized valence electrons. The functionalized electronic and magnetic properties of arsenene highlight the applications for electronics, optoelectronics, and spintronics.