Theoretical Understanding of Perovskite Solar Cell Materials with use of Density Functional Theory

利用密度泛函理论对钙钛矿太阳能电池材料的理论理解

• 批准号: 1922310
• 金额: --
• 依托单位: University of Surrey
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2017
• 资助国家: 英国
• 起止时间: 2017 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1922310
• 关键词: Theoretical; Understanding; Perovskite; Solar; Cell

This project involves the use of Density Functional Theory and surrounding techniques to describe the structural and electronic properties of various Perovskite solar absorber materials. These materials are well understood experimentally but there are still gaps in the theoretical understanding of the more complicated triple cation systems. These systems are necessary to improve stability while maintaining excellent power conversion efficiencies as well as the removal of the prescence of toxic lead from these systems. This study begins with the categorisation of the widespread benchmark material MAPbI3. It then moves onto the modelling of lead free inorganic and inorganic-organic hybrid Perovskite material systems. This process begins with structural characterisation and moves onto bandstructure based electronic structure calculations to reveal the absorber properties of these materials to aid with experimental fabrication of cheap and high stability high efficiency solar cells. This project will inform a large group of experimentalists in the optimum design considerations of future Perovskite solar cells.

该项目涉及使用密度泛函理论及其周围技术来描述各种钙钛矿型太阳能吸收材料的结构和电子性质。这些材料在实验上得到了很好的理解，但对更复杂的三元阳离子体系的理论理解仍然存在空白。这些系统对于提高稳定性，同时保持出色的电力转换效率以及消除这些系统中有毒铅的存在是必要的。本研究首先对广泛使用的基准材料MAPbI3进行分类。然后转到无铅无机和无机-有机杂化钙钛矿材料体系的建模。这一过程从结构表征开始，然后转移到基于能带结构的电子结构计算，以揭示这些材料的吸波性能，以帮助实验制造廉价、高稳定的高效太阳能电池。这个项目将为一大批实验者提供关于未来钙钛矿型太阳能电池的最佳设计考虑。