Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
Publication date: 18th December 2023
In the quest for efficient and sustainable energy solutions, photocatalytic water splitting has emerged as a promising method for harnessing solar energy to generate hydrogen, a clean fuel. At the heart of this research are advancements in the design and understanding of effective photocatalysts. This work presents a detailed computational study on phenethylammonium tin iodide (PEA2SnI4) and methylammonium tin iodide (MASnI4) perovskites, materials known for their potential in photocatalytic applications due to their favorable electronic properties and stability. Utilizing Density Functional Theory (DFT), we meticulously calculated the defect energies, transition states, and delved into the electronic structure of both PEA2SnI4 and MASnI4. Our research uncovers crucial insights into the behavior of defects and their influence on photocatalytic efficiency. We found that specific defect states in PEA2SnI4 act as active sites for water splitting, aiding in charge separation and migration necessary for efficient hydrogen production. Furthermore, our electronic structure analysis highlights the importance of band alignment and the roles of valence and conduction bands in enhancing photocatalytic activity. The transition states calculated provide a deeper understanding of reaction pathways and energy barriers, leading to the potential design of more effective PEA2SnI4-based photocatalysts. This study not only deepens our understanding of the fundamental mechanisms driving the photocatalytic behavior of PEA2SnI4 and MASnI4 perovskites but also establishes a valuable computational framework for exploring the potential of new materials in solar fuel generation. The insights gained are expected to significantly contribute to the development of high-performance perovskite-based photocatalysts for water splitting, advancing the realization of sustainable energy systems.
Keywords: PEA2SnI4, perovskites, photocatalysis, Density Functional Theory, electronic structure.
This study is conducted within the context of the OHPERA project, an initiative funded by the European Union’s Horizon Europe research and innovation programme (Grant Agreement No 101071010), aimed at the clean, robust, efficient, and decentralized production of H2. The project brings together six partners from four countries, focusing on the development of a new PEC cell for solar hydrogen production, emphasizing the use of halide lead-free perovskite nanocrystals and the valorization of industrial waste
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