Abstract
Gas sensors are crucial in various fields such as environmental monitoring, industrial production, and healthcare due to their ability to detect harmful gases in real-time. This study investigates GeC monolayer as a potential material for gas sensors targeting sulfur-containing toxic gases (SO2, H2S, SF4) and nitrogen-containing toxic gases (NO, NH3, NO2). The electronic and adsorption properties of GeC monolayer were explored using density functional theory (DFT) calculations. The adsorption of SO2 and nitrogen dioxide significantly affects the band structure and work function of GeC monolayer, indicating that compared to other toxic gases, GeC monolayers exhibit higher sensitivity and selectivity towards SO2 and NO2. The electron localization function analysis indicates that the adsorption process is characterized by physical adsorption. In addition, GeC monolayer exhibits good desorption behavior towards SO2 and NO2 at room temperature. These findings suggest that GeC monolayer is a promising material for developing efficient gas sensors for detecting SO2 and NO2.
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