First Principles Calculations of Spin-Dependent Conductance of Graphene Flakes

Details First Principles Calculations of Spin-Dependent Conductance of Graphene Flakes First Principles Calculations of Spin-Dependent Conductance of Graphene Flakes

2008-07-21

arxiv.org/abs/0807.3174v2

Phys. Rev. B 78, 205423 (2008)

Physics

Condensed Matter

Materials Science

8 pages, 7 figures, 1 table. Phys. Rev. B 78, issue 20 (Accepted, in production); http://link.aps.org/doi/10.1103/PhysRevB.78.

Scientific paper

10.1103/PhysRevB.78.205423

Using ab initio density functional theory and quantum transport calculations based on nonequilibrium Green's function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene nanoribbons (graphene flakes) and their functionalization with vanadium atoms. Rectangular graphene flakes are stable, having geometric and electronic structures quite similar to that of extended graphene nanoribbons. We show that a spin-polarized current can be produced by pure, hydrogenated rectangular graphene flakes by exploiting the spatially-separated edge states of the flake using asymmetric, non-magnetic contacts. Functionalization of the graphene flake with magnetic adatoms such as vanadium also leads to spin-polarized currents even with symmetric contacts. We observe and discuss sharp discontinuities in the transmission spectra which arise from Fano resonances of localized states in the flake.

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