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.