Phosphorescent matrix-impurity crystals

持久室温磷光（RTP）是一种独特的固态光物理过程，其特征在于激发三重态的余辉具有超长的发光寿命。RTP晶体具有广泛的应用，从艺术和生物成像到光电器件。在过去的几年里，有机材料已经成为有希望的候选人，以取代无机和有机金属系统作为RTP发射器，由于其固有的优势（低成本和毒性）和多功能性，在调整其激子性能的分子设计。然而，在有机材料中的持久RTP机制和潜在的物理过程仍然是含糊不清的描述。星星项目旨在通过探索原始设计来破译RTP机制的复杂性，其中RTP通过基质-杂质相互作用由有机晶体中存在的结构杂质促进。这将通过结合各种量子化学方法来实现，从电子结构计算到非绝热分子动力学，并依靠最先进的原始建模方法来解开这些系统中RTP的关键基本过程和机制细节。所建立的结构-性能关系将指导利用基质-杂质概念的新磷光体的设计，并为开发用于潜在商业用途的新的高效RTP系统铺平道路。此外，星星包括一个广泛的议程，通过科学界传播成果，并吸引非专业公众参与。进行星星预计最终提供的工具，达到专业成熟和独立的阶段，通过i）扩大她的科学和技术背景，以及她的合作网络，ii）发展她的项目管理和指导技能，iii）提高她的出版物和会议贡献的跟踪记录的研究人员。

Persistent room-temperature phosphorescence (RTP) is a unique solid-state photophysical process consisting in an afterglow from an excited triplet state with ultra-long emission lifetime. RTP crystals have a wide range of applications from arts and bioimaging to optoelectronic devices. Over the past years, organic materials have emerged as promising candidates to replace inorganic and organometallic systems as RTP emitters owing to their inherent advantages (low cost and toxicity) and versatility in the tuning of their exciton properties by molecular design. Nevertheless, the persistent RTP mechanism in organic materials and underlying photophysical processes remain ambiguously described. The STAR project aims to decipher the RTP mechanism intricacies by exploring an original design in which RTP is promoted by structural impurities present in organic crystals via matrix-impurity interactions. This will be achieved by combining a variety of quantum chemistry methods, from electronic structure calculations to non-adiabatic molecular dynamics, and relying on state-of-the-art and original modelling approaches to unravel the key elementary processes and mechanistic details of RTP in these systems. The structure-properties relationships established will guide the design of new phosphors exploiting the matrix-impurity concept, and pave the way for the development of new efficient RTP systems for potential commercial use. Besides, STAR comprises an extensive agenda to disseminate results through the scientific community and engage the non-specialist public. Conducting STAR is expected to ultimately provide the researcher with the tools for reaching a stage of professional maturity and independence by i) broadening her scientific and technical background as well as her collaboration network, ii) developing her project managing and mentoring skills and, iii) boosting her track record of publications and conference contributions.