Abstract
Using density functional calculations combined with non-equilibrium Green’s functions, we investigate the BN co-doping effects on the electronic structure of zigzag γ -graphyne nanoribbons and spin-dependent transport properties of related transport heterojunctions. The results show that, when properly selecting the doping sites of the B and N atoms at the two edges, half-metallicity is obtained due to the opposite energy shift in the two spin channels caused by the potential generated by the BN pairs. In transport junctions constructed by connecting two ribbons by only one edge of each ribbon to form a ‘Z’-shape structure, highly spin polarized transport is achievable, depending on the relative positions of the B and N dopants in the two ribbons. Our finding opens a new possibility of graphyne in spintronic device applications.
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