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

TL;DR

This study uses first-principles DFT simulations to predict that zigzag GaN nanoribbons can serve as efficient CO detectors and spin filters, with tunable electronic properties and potential applications in spintronics.

Contribution

It introduces the prediction of tunable half-metallicity in zigzag GaN nanoribbons for device applications, based on comprehensive DFT analysis.

Findings

CO binds strongly at edges of ZGaNNRs.

Several configurations exhibit half-metallic behavior.

Half-metallicity can be tuned by CO coverage and concentration.

Abstract

Based on systematic first-principles density-functional theory (DFT) simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be used both as highly efficient CO detectors as well as spin filters. Our calculations performed both on infinitely long nanoribbons, and also on finite strands, suggest that: (a) CO binds strongly at the edges of ZGaNNRs, and (b) that several of the resultant configurations exhibit half-metallic behavior. We considered various edge-passivation sites and found that all the resultant structures are thermodynamically stable. The metallic, half-metallic, and semiconducting configurations are observed as a function of CO passivation coverage. We also compute the current-voltage (I-V) characteristics of various structures using the Landauer formalism and find that the devices made up of half-metallic configurations act as highly-efficient spin filters. The effect of CO concentration is also investigated which suggests a viable way to not just tune the electronic band gap of ZGaNNRs, but also their half metallicity. Our simulations thus suggest a new direction of research for possible device applications of III-V heterostructures.