SusChEM: Exploring Chalcohalide Split-Anion Perovskite Photovoltaics Materials

钙钛矿是一种有望用于薄膜太阳能光伏发电的可再生能源材料。最近，有机-无机卤化物钙钛矿混合材料作为吸光剂，太阳能电池的效率达到了22%。为了使这种基于钙钛矿型光伏的实际商业化成为可能，必须解决两个关键问题。最关键的挑战是设计出具有相当效率和稳定性能的无铅钙钛矿(铅)。实际应用的另一个障碍是暴露在潮湿中时的不稳定性。该项目将产生关于替代高性能稳定钙钛矿材料以取代铅基材料的基础知识。该项目的成果是一系列新的绿色材料，以取代并超越含有环境有害元素的现有光伏钙钛矿材料。考虑到它们的成本和环境优势，这些绿色材料可能会改变目前的光伏产业。该项目还将在伦斯勒理工学院的几个倡议项目下帮助促进教育多样性。本项目的目标是探索和测试硫卤化物分离阴离子钙钛矿型光伏材料。钙钛矿结构中的硫族元素(即分阴离子硫卤化物)部分取代了卤素元素，将引入大量高流动性的金属元素，有可能取代传统的卤化物钙钛矿中的铅。在这一假设下，主要研究人员将结合计算和实验方法来研究分裂阴离子对材料的电子、光电子和化学性质的定量影响。研究成果包括：对预测光伏钙钛矿材料的电学、光电和热力学性质的基本认识和知识基础；建立了使光伏材料设计更加可靠和高效的计算框架；以及分离阴离子钙钛矿材料的合成策略和方案。

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.