Tuning of the electronic structures and spin-dependent transport properties of phosphorene nanoribbons by vanadium substitutional doping

Abstract

Based on vanadium-doped zigzag phosphorene nanoribbon (ZPNRs), we investigate the electronic structures and spin-dependent transport properties by the first-principles calculations in combination with the nonequilibrium Green's function approach. We find that the ZPNRs can be tuned from nonmagnetic metals to magnetic metals or half-metals by different doping positions, which are caused by the hybridization among different electron orbitals under the crystal field. Moreover, a robust negative differential resistance effect is observed in all studied devices, and a perfect spin-filter effect with almost 100% spin polarization can be found under low bias. We analyze the transport properties in detail from the viewpoint of the transmission spectrum and molecular energy levels. These results indicate that the vanadium-doped ZPNRs have potential applications as multi-functional spintronic devices. • Zigzag phosphorene nanoribbons can be tuned from nonmagnetic metals to magnetic metals or half-metals. • Robust negative differential resistance effect is observed. • Perfect spin-filter effect with almost 100% spin polarization can be found. • We analyze the transport properties in detail.