Intrinsic Half-Metallicity in Modified Graphene Nanoribbons

Details Intrinsic Half-Metallicity in Modified Graphene Nanoribbons Intrinsic Half-Metallicity in Modified Graphene Nanoribbons

2009-02-11

arxiv.org/abs/0902.1808v1

Physical Review Letters 102, 096601 (2009)

Physics

Condensed Matter

Materials Science

4 pages, 5 figures (low resolution), accepted for publication in Physical Review Letters

Scientific paper

10.1103/PhysRevLett.102.096601

We perform first-principles calculations based on density functional theory to study quasi one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons (ZGNRs) of various widths with chemical dopants, boron and nitrogen, keeping the whole system isoelectronic. Gradual increase in doping concentration takes the system finally to zigzag boron nitride nanoribbons (ZBNNRs). Our study reveals that, for all doping concentrations the systems stabilize in anti-ferromagnetic ground states. Doping concentrations and dopant positions regulate the electronic structure of the nanoribbons, exhibiting both semiconducting and half-metallic behaviors as a response to the external electric field. Interestingly, our results show that ZBNNRs with terminating polyacene unit exhibit half-metallicity irrespective of the ribbon width as well as applied electric field, opening a huge possibility in spintronics device applications.

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