Electronic and magnetic properties of 3d transition-metal atom adsorbed vacancy-defected arsenene: A first-principles study

Abstract

Abstract Using first-principle calculations, we investigated the effects of vacancy-defect and adsorption of 3d transition metal (TM) atoms on arsenene. The results indicated that the adsorption of TM-adatoms on vacancy-defected arsenene exhibited higher stability than that in perfect arsenene. The analysis of the electronic structures suggested that the strong hybridization existed between the 3d-oribital of TM-adatoms and the 4p-oribital of As atoms around the defect. Furthermore, the nonmagnetic arsenene present magnetism by the introducing of vacancy and TM-atoms, where the magnetism mainly originated from TM-adatom and the As atoms around the vacancy. Moreover, the adsorption of Co, Ni, and Zn on the defected arsenene induced a half-metallic behavior. The diverse electronic and magnetic properties indicate a promising potential application of arsenene in electronic and spintronic devices.