SusChEM: Exploring Chalcohalide Split-Anion Perovskite Photovoltaics Materials

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Perovskites are a type of material that has shown promise for use in thin-film solar photovoltaics for renewable electricity production. A recent record of 22% solar cell efficiency was achieved with hybrid organic-inorganic halide perovskite materials as light absorbers. To enable practical commercialization of this type of perovskite-based photovoltaic, two key issues must be addressed. The most critical challenge is to design perovskites without lead (Pb) that still have comparable efficiency and stability performance. The other hurdle to practical application is instability when exposed to moisture. This project will generate fundamental knowledge on alternative high-performance stable perovskite materials to replace lead-based ones. The project's outcomes are a new series of green materials to replace and outperform existing PV perovskite materials that contain environmentally harmful elements. These green materials could potentially transform the current photovoltaic industry considering their cost and environment advantages. The project will also help promote education diversity under several initiative programs at Rensselaer Polytechnic Institute. The objective of this project is to explore and test chalcohalide split-anion perovskite photovoltaic materials. The partial replacement of halogen elements by chalcogen elements (i.e. split-anion chalcohalides) in the perovskite structure will introduce a large pool of high-mobility metal elements with the potential to replace lead in conventional halide perovskites. Under this hypothesis, the principal investigators will combine computational and experimental approaches to study the quantitative impacts of split anions on the electronic, optoelectronic, and chemical properties of the materials. The outcomes of the research are fundamental understanding and a knowledge base on predicting the electronic, optoelectronic and thermodynamic properties of photovoltaic perovskite materials; establishment of a computational framework enabling photovoltaic materials design more reliably and efficiently; and synthesis strategies and protocols for split-anion perovskite materials.