Intrinsic half-metallicity in modified graphene nanoribbons

Abstract

We perform first-principles calculations based on density functional theory to study quasi-one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons of various widths with chemical dopants, boron and nitrogen, keeping the whole system isoelectronic. The 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 antiferromagnetic 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 a 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.