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

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 alpha-graphyne nanoribbons (Z alpha 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 ZaGyNRs. The 3d transition-metal edge introduced in this paper can result in large spin polarization on currents of the ZaGyNRs 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 alpha GyNRs-based spintronics devices. (C) 2017 Elsevier B.V. All rights reserved.