Defect-Engineered MoS₂ Nanostructures for Reactive Oxygen Species Generation in the Dark: Antipollutant and Antifungal Performances

Meticulous surface engineering of layered structures toward new functionalities is a demanding challenge to the scientific community. Here, we introduce defects on varied MoS2 surfaces by suitable doping of nitrogen atoms in a sulfur-rich reaction environment, resulting in stable and scalable phase conversion. The experimental characterizations along with the theoretical calculations within the framework of density functional theory establish the impact of nitrogen doping on stabilization of defects and reconstruction of the 2H to 1T phase. The as-synthesized MoS2 samples exhibit excellent dye removal capacity in the dark, facilitated by a synergistic effect of reactive oxygen species (ROS) generation and adsorption. Positron annihilation spectroscopy and electron paramagnetic resonance studies substantiate the role of defects and associated sulfur vacancies toward ROS generation in the dark. Further, on the basis of its ample ROS generation in the dark and in the light, the commendable antimicrobial activity of the prepared MoS2 samples against fungal pathogen Alternaria alternata has been demonstrated. Thus, the present study opens up a futuristic avenue to develop newer functional materials through defect engineering by suitable dopants toward superior performances in environment issues.