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

该项目涉及使用密度泛函理论和周围的技术来描述各种太阳能吸收材料的结构和电子特性。这些材料在实验上得到了很好的理解，但在理论上对更复杂的三重阳离子系统的理解仍然存在差距。这些系统是必要的，以提高稳定性，同时保持良好的功率转换效率，以及从这些系统中去除有毒铅的存在。本研究首先对广泛使用的基准材料MAPbI 3进行分类。然后，它移动到无铅无机和无机-有机混合Peroxides材料系统的建模。这个过程从结构表征开始，并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收特性，以帮助实验制造廉价和高稳定性高效率的太阳能电池。该项目将通知一个大的实验小组在未来的Percent太阳能电池的最佳设计考虑。

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.