Executive Summary : | Industrialization has led to a significant increase in toxic gases, which pose significant health and atmospheric issues. Despite efforts to improve air cleaning technologies, air pollution remains a significant concern, and climate change is a major concern. To detect and quantify hazardous emissions, an affordable and handy detector is needed. Graphene-like two-dimensional oxide materials have been investigated to overcome limitations in existing gas-sensors. Various graphene derivatives with inherent band gaps and tuneable electronic properties are emerging, such as h-BN, CN, transition metal dichalcogenides, metal oxides, and Xenes. Transition metal oxides dominate 2D metal oxide gas sensors. Despite their excellent sensing and sorbent behavior towards harmful gases, exploration of corresponding 2D structures in this regard is relatively fewer. Recent years have seen a trend in studying the electronic structure engineering of AEMO monolayers (MLs) for various applications due to their high dynamical and thermal stabilities. The electronic band structures of wide band-gap AEMO materials can be modified through the incorporation of point defects, leading to significant reductions in electronic band gap values or transformations into magnetic or half-metallic semiconductors. First-principles studies to envision emerging 2D AEMO monolayers as novel gas sensing materials will be crucial for progressing gas sensor research. The proposed research project aims to investigate the gas-sensing behavior of two-dimensional alkaline earth metal oxide monolayers of BeO and MgO towards various toxic gases, specifically CO, CO₂, NO, N₂O, NO₂, SO₂, H₂S, and NH₃. |