Effects
of Edge Oxidation on the Structural, Electronic,
and Magnetic Properties of Zigzag Boron Nitride Nanoribbons
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Abstract
The effects of edge chemistry on
the relative stability and electronic
properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated.
Among all functional groups considered, fully hydroxylated ZBNNRs
are found to be the most energetically stable. When an in-plane external
electric field is applied perpendicular to the axis of both hydrogenated
and hydroxylated ZBNNRs, a spin-polarized half-metallic state is induced,
whose character is different than that predicted for zigzag graphene
nanoribbons. The onset field for achieving the half-metallic state
is found to mainly depend on the width of the ribbon. Our results
indicate that edge functionalization of ZBNNRs may open the way for
the design of new nanoelectronic and nanospintronic devices