Simulation of NO<i><sub>x</sub></i> and CO<i><sub>x</sub></i> Gas Sensor based on Pristine Armchair Stanene Nanoribbon
Mahboobeh Amiri Fadardi, Tayebeh Movlarooy
Abstract
Abstract In this study, the adsorption of the most common hazardous gases (CO, NO, NO 2 , and CO 2 ) on the stanene armchair nanoribbon of width 6 (H‐ASnNR(6)) is investigated using density functional theory. The most stable adsorption sites, adsorption energies, charge transfer, electronic features, transmission spectra, and current–voltage analysis are explored. All molecules are physisorbed on H‐ASnNR(6) through van der Waals interactions, indicating a potential use for this material in recoverable gas sensors, and all gas molecules act as acceptors. Additionally, the highest and the lowest charge transfer is related to the NO and CO 2 molecules, respectively. It is revealed that the adsorption of NO and NO 2 affects the electronic properties of the H‐ASnNR(6), and the system displays conducting behavior, while the influence of CO and CO 2 gas molecules on the electrical properties of H‐ASnNR(6) is relatively small. The results demonstrate that compared to pristine H‐ASnNR(6), the transmission function of the gas plus H‐ASnNR(6) system undergoes a significant change, particularly after the adsorption of NO and NO 2 molecules. The presence and absence of the molecules are shown by current–voltage ( I – V ) characteristic results. The results suggest that H‐ASnNR(6) has the potential to be used in gas molecule detection applications.