Solar energy materials in action: real-time molecular movies of pyroelectric switching by time-resolved X-ray diffraction

PHD项目的目的是通过利用结构化学中的先进技术来了解感兴趣的材料的结构和功能特性之间的关键关系，从而开发用于太阳能发电的新型电可切换材料。特别是，该研究项目将把实时研究快速过程的时间分辨(TR)实验与能够快速收集数据和准确确定结构的最先进的X射线衍射(XRD)设备结合起来，该项目将利用我们的研究团队正在开发的全球独一无二的基于实验室的TR-X射线衍射仪。本课程的最终目标是应用这种仪器制作“分子电影”，通过3D晶体结构随时间的变化来观察开关过程，从机理上详细了解开关的结构特征，并促进开发和优化用于下一代太阳能电池的感兴趣的材料。学生将专注于团队中设计的可电开关晶体，并将使用tr-x射线衍射仪来建立负责电开关的结构变化，从而对开关机制产生新的见解。这些知识将被反馈到材料设计中，导致材料的优化，以增强太阳能收集的性能。通过这项研究，学生将在加的夫新的TR-X射线衍射仪的开发中发挥关键作用，并将有机会参与自动处理和控制程序的设计，以提高仪器的高效运行。该研究项目还将包括在钻石光源(英国同步辐射设施)进行的TR-X射线衍射实验的补充计划，为学生提供在国家研究设施开展研究的重要经验。

The aim of the PhD project is to develop new, electrically switchable materials for solar energy generation by exploiting advanced techniques in Structural Chemistry to understand the crucial relationships between the structural and functional properties of the materials of interest. In particular, the research project will combine time-resolved (TR) experimentation, in which fast processes are studied in real time, with state-of-the-art X-ray diffraction (XRD) facilities that allow rapid data collection and accurate structure determination, and the project will exploit a globally unique lab-based TR-XRD instrument that is being developed by our research team. The ultimate aim is to apply this instrumentation to create "molecular movies" in which the switching processes are observed through changes in the 3D crystal structure as a function of time, leading to a detailed mechanistic understanding of the structural features responsible for switching, and facilitating the development and optimization of the materials of interest for applications in next-generation solar cells.The student will focus on electrically switchable crystals designed within the team and will use the TR-XRD instrument to establish the structural changes responsible for electrical switching, yielding new insights into the switching mechanisms. This knowledge will be fed back into materials design, leading to optimization of the materials for enhanced properties in solar harvesting. Through this research, the student will play a crucial role in the development of the new TR-XRD instrument in Cardiff and will also have the opportunity to be involved in the design of auto-processing and control procedures to enhance the efficient operation of the instrument. The research project will also include a complementary programme of TR-XRD experiments at Diamond Light Source (the UK synchrotron radiation facility), giving the student significant experience of carrying out research at a national research facility.