Spin transport in substitutionally doped graphene nanoribbons

In this paper, ab initio simulations of spin transport in zigzag GNRs of different width when one carbon in various distances from the edge is substituted by an atom of other elements such as O, Al, B, Be, and P, within the framework of density functional theory (DFT) combined with non-equilibrium Green´s function (NEGF) method implemented in Atomistic TooKits. The contrast effects of the doping on the spin-up and spindown energy bands and transmissions result in strong spin dependent charge transport. Negative differential conductance may appear only for spin-down electrons in the considered bias range.