Journal article

Spin currents and filtering behavior in zigzag graphene nanoribbons with adsorbed molybdenum chains

  • García-Fuente, Amador Department of Chemistry, University of Fribourg, Switzerland - Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, Spain
  • Gallego, L. J. Departamento de Física de la Materia Condensada, Facultad de Física, Universidad de Santiago de Compostela, Spain
  • Vega, A. Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, Spain
Published in:
  • Journal of Physics: Condensed Matter. - 2015, vol. 27, no. 13, p. 135301
English By means of density-functional-theoretic calculations, we investigated the structural, electronic and transport properties of hydrogen-passivated zigzag graphene nanoribbons (ZGNRs) on which a one-atom-thick Mo chain was adsorbed (with or without one or two missing atoms), or in which the passivating hydrogen atoms were replaced by Mo atoms. Mo-passivated ZGNRs proved to be nonmagnetic. ZGNRs with an adsorbed defect-free Mo chain were most stable with the Mo atoms forming dimers above edge bay sites, which suppressed the magnetic moments of the C atoms in that half of the ribbon; around the Fermi level of these systems, each spin component had a transmission channel via the Mo spz band and one had an additional channel created by polarization of the ZGNR π* band, leading to a net spin current. The absence of an Mo dimer from an Mo chain adsorbed at the ZGNR edge made the system a perfect spin filter at low voltage bias by suppressing the Mo spz band channels. Thus this last kind of hybrid system is a potential spin valve.
Faculté des sciences et de médecine
Département de Chimie
  • English
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