Influence of the vacancy-defect and transition-metal doping in arsenene: A first-principles study

Using first-principles calculations, we investigated the influence of vacancy and transition metal (TM) atoms (Ti, V, Cr, Fe, Ni, and Zn) on the structural, electronic, and magnetic properties of arsenene. The larger binding energies than dopants in pristine arsenene indicated higher stability. Furthermore, the results of band structures indicated that vacancy-defected arsenene still maintained indirect bandgap, while the doping of Cr, Ni, and Zn induced a transition from indirect to direct bandgap. Meanwhile, TM-doping presented a diversity of magnetic properties, and the spin-polarization of TM-doped systems mainly originated from TM-atom or As-atoms around the vacancy.