Faculté des sciences

Spin-dependent electronic conduction along zigzag graphene nanoribbons bearing adsorbed Ni and Fe nanostructures

García-Fuente, Amador ; Gallego, L. J. ; Vega, A.

In: Journal of Physics: Condensed Matter, 2014, vol. 26, no. 16, p. 165302

Using SMEAGOL, an ab initio computational method that combines the non-equilibrium Green's function formalism with density-functional theory, we calculated spin-specific electronic conduction in systems consisting of single Fen and Nin nanostructures (n = 1−4) adsorbed on a hydrogen-passivated zigzag graphene nanoribbon. For each cluster we... More

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    Summary
    Using SMEAGOL, an ab initio computational method that combines the non-equilibrium Green's function formalism with density-functional theory, we calculated spin-specific electronic conduction in systems consisting of single Fen and Nin nanostructures (n = 1−4) adsorbed on a hydrogen-passivated zigzag graphene nanoribbon. For each cluster we considered both ferromagnetically and antiferromagnetically coupled ribbon edges (Ferro-F and Ferro-A systems, respectively). Adstructures located laterally on Ferro-A ribbons caused significant transmittance loss at energies 0.6–0.25 eV below the Fermi level for one spin and 0.2–0.4 eV above the Fermi level for the other, allowing the potential use of these systems in transistors to create a moderately spin-polarized current of one or the other sign depending on the gate voltage. Ni₃ and Ni₄ clusters located at the centre of Ferro-F ribbons exhibited a strong spin-filtering effect in a narrow energy window around the Fermi level.