Abstract:
Since the medieval ages, air pollution has had a significant impact on human health, climate, and ecosystems. In this context, the hydrogen-passivated armchair graphene n...Show MoreMetadata
Abstract:
Since the medieval ages, air pollution has had a significant impact on human health, climate, and ecosystems. In this context, the hydrogen-passivated armchair graphene nanoribbon (AGNR) can be considered a preferred material for sensors over bulk gold (Au) due to its superior selectivity, affordability, greater surface area, higher stability, and eco-friendliness. Therefore, this article primarily investigates the impact of surface area on the adsorption behavior of hazardous PM2.5 contaminants such as carbon monoxide (CO) and nitric oxide (NO) for varying configurations of AGNR and Au surfaces. The results demonstrate that the adsorption energy of CO and NO molecules varies with the surface area of Au and AGNR structures, as governed by quantum mechanics. The electronic characteristics are analyzed using the Kohn-Sham (KS) formulation of density function theory (DFT) within the framework of the linear combination of atomic orbital (LCAO) computation. In comparison to Au(111), the AGNR exhibits a significant reduction in both area and volume, indicating a considerably smaller device size. It also exhibits a high charge transfer that enhances the conductivity and an extremely high bandgap variation of −45.55% to −46.28% for CO and −52.22% to −100% for NO, leading to increased sensitivity. The outcomes are well supported with improved DOS for AGNR. Hence, the findings provide insight into the potential applications of AGNRs in gas sensing and environmental remediation.
Published in: IEEE Sensors Journal ( Volume: 23, Issue: 17, 01 September 2023)