A first-principles study on zigzag phosphorene nanoribbons terminated by transition metal atoms*

Abstract

We have investigated the electronic and magnetic properties of zigzag phosphorene nanoribbons (ZPNRs) with transition metal (TM) passivated atoms, it can be found that the ZPNRs with TM passivated atoms exhibit different magnetisms except for the Ni-passivated system. Meanwhile, the results show that the magnetic moments of ZPNRs with TM passivated atoms are larger than that of ZPNRs with other passivated non-metals/groups. Interestingly, it can be found that Fe-passivated ZPNR exhibits magnetic semiconducting character, which provides the possbility for the application of phosphorene in information storage. For Mn-passivated ZPNRs, it exhibits the half-metallicity. These results may be useful for potential applications of phosphorene in electronic and high-performance spintronic devices.