Half-metallicity and spin-polarization transport properties in transition-metal atoms single-edge-terminated zigzag α-graphyne nanoribbons

Abstract By employing the non-equilibrium Green's function method and the spin-polarized density functional theory, we investigated the spin-resolved electronic transport properties of the zigzag α -graphyne nanoribbons (Z α GyNRs) passivated with 3d transition-metal atoms at one of the ribbon edge. Our results exhibit half-metallic behavior in response to the Fe-, Co- and Ni-doping at the edge of Z α GyNRs. The 3d transition-metal edge introduced in this paper can result in large spin polarization on currents of the Z α GyNRs devices, and some interesting phenomena such as half-metallicity, spin-polarization effect and negative differential resistance behavior can be observed. These theoretical results suggest a route to manipulate the spin-resolved electronic transport properties in Z α GyNRs-based spintronics devices.