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- W4384934322 abstract "Photocatalytic water splitting represents a very promising but at the same time 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. In addition, to evaluate the feasibility of the visible light catalytic performance, we have calculated the structural, electronic, and optical properties of ABX2Y perovskites. Furthermore, from the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) mechanism, BaInO2F, InSnO2N, CsPbO2F, and LaNbN2O are found as probable photocatalysts." @default.
- W4384934322 created "2023-07-22" @default.
- W4384934322 creator A5011284666 @default.
- W4384934322 creator A5035806871 @default.
- W4384934322 creator A5037831641 @default.
- W4384934322 creator A5071057201 @default.
- W4384934322 date "2023-07-20" @default.
- W4384934322 modified "2023-09-30" @default.
- W4384934322 title "Oxynitride, Oxyfluoride, and Nitrofluoride Perovskites: Theoretical Evaluation of Photon Absorption Properties for Solar Water Splitting" @default.
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- W4384934322 doi "https://doi.org/10.1021/acs.jpcc.3c03449" @default.
- W4384934322 hasPublicationYear "2023" @default.
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