Phosphorescent matrix-impurity crystals

持续室温磷光（RTP）是一种独特的固态光物理过程，由激发三重态的余辉组成，具有超长的发射寿命。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，有机材料由于其固有的优势（低成本和毒性）以及通过分子设计调节其激子性质的多功能性，已经成为取代无机和有机金属系统作为RTP发射体的有希望的候选者。然而，有机材料中持续的RTP机制和潜在的光物理过程仍然没有明确的描述。STAR项目旨在通过探索有机晶体中存在的结构杂质通过基质-杂质相互作用促进RTP的原始设计来破译RTP机制的复杂性。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，并依靠最先进的和原始的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-性质关系将指导利用基质-杂质概念设计新的荧光粉，并为开发具有潜在商业用途的新型高效RTP系统铺平道路。此外，STAR包括一个广泛的议程，通过科学界传播结果并让非专业公众参与。通过开展STAR，预计最终将为研究人员提供达到专业成熟和独立阶段的工具：1)扩大其科学和技术背景以及她的合作网络，2)发展她的项目管理和指导技能，3)提高她的出版物和会议贡献记录。

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.