Modulating the spin-dependent electronic structures and transport properties of zigzag $$\upalpha $$ α -2 graphyne nanoribbons by boron doping

We investigated the electronic structure and spin-dependent transport properties of zigzag $$\upalpha $$ -2 graphyne nanoribbons (Z $$\upalpha $$ -2GYNRs) with boron (B) atomic doping by using first-principle non-equilibrium Green’s function method. We observed a spin-polarized semi-metallic electronic structure with an acetylenic (sp hybridized) carbon at the edge which is substituted by boron. We also calculated the spin-dependent transport properties and observed both unidirectional and bidirectional spin-filtering effects. Our results demonstrated boron substitution as an effective method for modulating the spin-dependent electronic property of the Z $$\upalpha $$ -2GYNRs. This work would provide a new scheme for designing graphyne-based spintronics devices.