2023/01/11 by Manjari Jain, Jain, Manjari, Deepika Gill +5
Chemistry · Energy · Materials Science · #Advanced Photocatalysis Techniques #FOS: Physical sciences #Inorganic Chemistry and Materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2301.04335
openalex publication_date 2023/01/11 · openalex created_date 2023/01/13 · openalex updated_date 2026/07/28
Photocatalytic water splitting represents a very promising but at the same time very challenging contribution to a clean and renewable route to produce hydrogen fuel. Developing efficient and cost-effective photocatalysts for water splitting is a growing need. For this purpose, semiconductor photocatalysts have attracted much more attention due to their stability and low manufacturing cost. Here, we have systematically applied several state-of-the-art advanced first-principles-based methodologies, viz., hybrid density functional theory, many-body perturbation theory (G0W0) and density functional perturbation theory (DFPT), to understand the electronic structure properties of ABX2Y perovskites. We have chosen the vast composition space of ABX2Y type perovskites where A and B are cations and X and Y can be nitrogen, oxygen, or fluorine. These perovskites exhibit direct band gaps ranging from 1.6 to 3.3 eV. Further, to evaluate the feasibility of the visible light catalytic performance, we calculate the structural, electronic, and optical properties of ABX2Y perovskites. In addition, from hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) mechanism, BaInO2F, InSnO2N, CsPbO2F and LaNbN2O are found as probable photocatalysts.