First-principle investigations of zigzag III-V nitride nanoribbons as CS2 scavengers

Abstract

We performed density functional theory (DFT) based first-principle calculations to study the CS2 scavenger characteristics of zigzag nitride nanoribbons (ZXNNR, X = Ga/Al/B). The sensing capabilities of Ga, Al and B based nitride nanoribbons have been systematically compared to reveal the optimum host and adsorption sites. The adsorption of CS2 on the edges is mediated via formation of stable chemical bonds while the same at the middle of ribbon is regarded to be physisorbed one. Various possible geometries have been investigated and the CS2 adsorption on considered materials is found to be energetically feasible. It is revealed that interaction with CS2 has a significant impact on the electronic and transport properties of the considered family of III-V nitride nanoribbons. A semiconductor to metallic transition is witnessed for adsorption on the edges. The observed metallic nature is also confirmed by the corresponding current–voltage (I-V) characteristics which further exhibit typical negative differential resistance (NDR) phenomenon in selective configurations. Our analysis shows that recovery time is significantly higher for adsorption at the ribbon edges. On the other hand, adsorption at the center of ribbon is favorable for re-usable sensors with significantly lower recovery time. Present findings are useful for selecting the active adsorption sites and designing the efficient CS2 scavengers.