Unveiling the Reactivity of Oxygen and Ozone on C2N Monolayer

Abstract

Understanding the interaction of various environmental oxidizing agents is important in determining the physical and chemical properties of 2D materials. Its impact holds great significance for the practical application of these materials in nanoscale devices functioning under ambient conditions. This study delves into the influence of O2 and O3 exposure on the structural and electronic characteristics of the C2N monolayer, focusing on the kinetics of adsorption and dissociation reactions. Employing first‐principles density‐functional theory calculations alongside climbing image nudged elastic band calculations, it is observed that the monolayer exhibits resistance to ozonation, evidenced by energy barriers of 0.56 eV. These processes are accompanied by the formation of COC groups. Furthermore, the dissociation mechanism involves charge transfers from the monolayer to the molecules. Notably, the dissociated configurations demonstrate higher bandgaps compared to the pristine monolayer, attributed to robust CO hybridization. These findings suggest the robustness of C2N monolayers against oxygen/ozone exposures, ensuring stability for devices incorporating these materials.