Web Release Date: January 12,
Half-Metallicity in Undoped and Boron Doped Graphene Nanoribbons in the Presence of Semilocal Exchange-Correlation Interactions
Theoretical Sciences Unit and DST Unit on Nanoscience, Jawaharlal Nehru Centre For Advanced Scientific Research, Jakkur Campus, Bangalore 560064, India
Received: November 6, 2007
In Final Form: December 21, 2007
Abstract:
We perform density functional calculations on one-dimensional zigzag edge graphene nanoribbons (ZGNRs) of different widths, with and without edge doping including semilocal exchange correlations. Our study reveals that, although the ground state of edge-passivated (with hydrogen) ZGNRs prefers to be anti-ferromagnetic, the doping of both of the edges with boron atoms stabilizes the system in a ferromagnetic ground state. Both the local and semilocal exchange correlations result in half-metallicity in edge-passivated ZGNRs at a finite cross-ribbon electric field. However, the ZGNR with boron edges shows half-metallic behavior irrespective of the ribbon width even in the absence of electric field and this property sustains for any field strength, opening a huge possibility of applications in spintronics.
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