Mechanistic models for phosphorescent organic crystals

在这个博士项目中，学生将探索一系列显示高产磷光的有机晶体，并研究光化学失活机制。对晶体结构的深入研究将为结晶模式、空腔的大小和形状以及分子间相互作用提供信息，并将其与光化学机制相关联。将探讨几种机制，特别关注三重态和电子转移的作用。基于这些结果，将提出与材料设计的影响结构性能的关系。由于缺乏研究分子聚集体激发态过程的计算方法，该项目将有一个强大的方法开发组件，旨在创建新的软件，用于模型晶体的研究。将使用先进的时间分辨激光光谱实验探测拟议的激发态机制。根据我们的研究结果，我们将提出新的设计准则，以尽量减少通过不良机制的失活和最大限度地提高在固态磷光。

In this PhD project, the student will explore a series of organic crystals displaying high-yield phosphorescence and investigate the photochemical deactivation mechanisms. An in-depth research of the crystal structures will inform about crystallisation patterns, size and shape of cavities and intermolecular interactions and correlate them with the photochemical mechanisms. Several mechanisms will be explored with a particular focus on the role of triplet states and electron transfer. Based on these results, structure property-relationships with implications for material design will be proposed. Because of the lack of computational methods to investigate excited state processes in molecular aggregates, this project will have a strong method development component aiming at creating new software, which will be used for the study of the model crystals. The proposed excited state mechanisms will be probed using advanced time-resolved laser-spectroscopic experiments. Based on our results, we will propose new design guidelines to minimise the deactivation through undesirable mechanisms and maximise phosphorescence in the solid-state.