We report a spin polarized density functional theory study of the electronic and transport properties of graphene nanoribbons doped with boron atoms. We considered hydrogen terminated graphene (nano)ribbons with width up to 3.2 nm. The substitutional boron atoms at the nanoribbon edges (sites of lower energy) suppress the metallic bands near the Fermi level, giving rise to a semiconducting system. These substitutional boron atoms act as scattering centers for the electronic transport along the nanoribbons. We find that the electronic scattering process is spin-anisotropic; namely, the spin-down (up) transmittance channels are weakly (strongly) reduced by the presence of boron atoms. Such anisotropic character can be controlled by the width of the nanoribbon; thus, the spin-up and spin-down transmittance can be tuned along the boron-doped nanoribbons.
The presence of certain kinds of defects at the edges of monohydrogenated zigzag graphene nanoribbons changes dramatically the charge transport properties inducing a spin-polarized conductance. Using an approach based on density functional theory and nonequilibrium Green's function formalism to calculate the transmittance, we classify the defects in different classes depending on their distinct transport properties: (i) sigma-defects, which do not affect the transmittance close to the Fermi energy (EF); and (ii) pi-defects, which cause a spin polarization of the transmittance and that can be further divided into either electron or hole defects if the spin transport polarization results in larger transmittance for the up or down spin channel, respectively.
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