Physics – Condensed Matter – Materials Science
Scientific paper
2007-12-26
J. Phys. Chem. B (Letters) 112, 1333 (2008)
Physics
Condensed Matter
Materials Science
13 pages, 4 figures
Scientific paper
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local 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 the edges with Boron atoms stabilizes the system in a ferromagnetic ground state. Both the local and semi-local 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 absence of electric field and this property sustains for any field strength, opening a huge possibility of applications in spintronics.
Dutta Sudipta
Pati Swapan K.
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