Abstract
Abstract Using first-principles calculations, we investigated the electronic and magnetic properties of arsenene functionalized by Stone-Wales (SW) defect and 3d transition-metal (TM) atoms (from Sc to Zn). The producing of the SW-defect increased the band gap, while the SW-defected arsenene still exhibited nonmagnetic. Furthermore, the large adsorption energies and charge transfer indicated chemisorptions of TM-adatoms except for the Zn atom. The electronic structures showed that strong hybridizations existed between the TM-d orbital and As-p orbital. Interestingly, the dilute magnetism of SW-defected arsenene substrate can be modified by the adsorption of TM-atoms. Moreover, the magnetic properties were mainly contributed by the TM-adatoms and the As atoms around the SW-defect. Present results could provide useful information to develop new arsenene-based electronic and spintronic devices.
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