Half-metallicity and high spin-filtering effect of magnetic atoms embedded zigzag 6, 6, 12-graphyne nanoribbon

We investigate the effects of embedded magnetic atoms on the edge states and spin-dependent transport properties of zigzag 6, 6, 12-graphyne nanoribbon (6, 6, 12-Z GYNRs) using non-equilibrium Greens functions combined with density-function theory. The results show that spin splitting occurs when doping magnetic atoms in the natural “holes” of the 6, 6, 12-Z GYNRs. Particularly, the half-metallicity can be achievable by the magnetic doping of the Co atom, which originates from the reversion of magnetic moment of edge carbon atoms induced by the coupling between the edge and the impurity states. Furthermore, in such doped nanoribbons, a high spin-filtering effect in rather wide bias range is found, opening a huge possibility in spintronics device applications.

For the ZGYNR embedded with Co atoms in their holes, one occupied electronic edge-state energy level (see the red-solid line) associated with spin up orientation is promoted across the Fermi level in comparison with the pristine energy level of the pure ZGYNR (see the added blue-dashed line), which implies that the half-metallicity emerges in such configuration.107