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Based on systematic first-principles density-functional theory (DFT)simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be usedboth as highly efficient CO detectors as well as spin filters. Our calculationsperformed both on infinitely long nanoribbons, and also on finite strands,suggest that: (a) CO binds strongly at the edges of ZGaNNRs, and (b) thatseveral of the resultant configurations exhibit half-metallic behavior. Weconsidered various edge-passivation sites and found that all the resultantstructures are thermodynamically stable. The metallic, half-metallic, andsemiconducting configurations are observed as a function of CO passivationcoverage. We also compute the current-voltage (I-V) characteristics of variousstructures using the Landauer formalism and find that the devices made up ofhalf-metallic configurations act as highly-efficient spin filters. The effectof CO concentration is also investigated which suggests a viable way to notjust tune the electronic band gap of ZGaNNRs, but also their half metallicity.Our simulations thus suggest a new direction of research for possible deviceapplications of III-V heterostructures.

First-principles predictions of tunable half metallicity in zigzag GaN nanoribbons with possible applications in CO detection and spintronics