Phosphorescent matrix-impurity crystals

永久室温磷光(RTP)是一种独特的固体光物理过程，由激发三重态产生的余辉组成，具有超长的发射寿命。RTP晶体在艺术、生物成像、光电子器件等领域有着广泛的应用。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)以及在通过分子设计调节其激子性质方面的多功能性而成为有望取代无机和有机金属体系作为RTP发射体的候选材料。然而，有机材料中持久的RTP机制和潜在的光物理过程仍然被模棱两可地描述。STAR项目旨在通过探索一种原始设计来破译RTP机制的复杂性，在该设计中，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。这将通过结合从电子结构计算到非绝热分子动力学的各种量子化学方法来实现，并依靠最先进和原创的建模方法来揭示这些系统中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-杂质概念的新型荧光粉的设计，并为开发新的高效RTP系统以用于潜在的商业用途铺平道路。此外，追回被盗资产包括一个广泛的议程，通过科学界传播成果，并让非专业公众参与进来。通过i)拓宽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)增加她在出版物和会议上的贡献，预计STAR的指导最终将为研究人员提供达到专业成熟和独立阶段的工具。

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.