LumiPhos - Luminescence of functionalized phosphane oxides in structurally fixed environment: Mechanisms, targeted synthesis and application potential

在日益数字化的世界中，用于光电应用的发光材料的发展，如显示器中的颜色转换器和发光二极管，是科学研究的主要重点。通常，这是在反复试验的基础上进行的，没有在分子水平上解释发光的结构原因。然而，对于高效和有针对性的实施来说，后者是至关重要的。因此，该项目的目标是通过合成、理论和面向应用的科学专业知识的密切合作，实现发光染料的系统开发和优化。重点放在官能化的、结构灵活的磷烷氧化物及其金属络合物上，这些化合物已被初步证明是有机发光染料的候选材料。除了具有高稳定性和易于通过廉价和可扩展的合成来获得外，这类化合物的关键优势在于它们几乎无限的可修饰性。这使得可以通过改变磷原子上的取代基来精确地调整优选的性质。从综合的角度来看，这也为广泛应用的磷-碳键形成的合成方案提供了改进和优化的潜力。结构-发光关系的确定对于有针对性地开发发光染料是至关重要的。为此，需要进行理论研究。除了研究光致发光机制和取代基和金属中心变化的影响外，还将开发新的方法来模拟电致发光。特别是，理论研究将回答需要以何种方式进行结构固定来诱导发光。有了所获得的知识，将推荐合适的候选合成。为了进行广泛的表征，所获得的化合物在以纯形式进行彻底检验的同时，还将作为光电器件中的发射体进行测试。合适的候选者将用可打印的墨水配制，并将生产定制的OLED和颜色转换设备。通过材料合成、建模和应用的合理结合，本项目有望对发射机理有新的理解，并展示新材料有针对性设计的可能性。

In an increasingly digitized world the development of luminescent materials for optoelectronic applications, such as color converters and light emitting diodes in monitors, lies in the main focus of scientific research. Commonly, this is done on a trial and error basis without an explanation of structural causes of the luminescence on a molecular level. However, for an efficient and targeted implementation the latter is of utmost importance.Therefore, the goal of this project is to achieve a systematic development and optimization of luminescent dyes through a close collaboration of synthetic, theoretical and application-oriented scientific expertise. The focus lies on functionalized, structurally flexible phosphane oxides and their metal complexes, which have proven to be promising candidates for organic luminescent dyes in preliminary works. Besides featuring high stability and being easily accessible through a cheap and well scalable synthesis, the key advantage of this type of compounds lies in their nearly unlimited modifiability. This allows a precise adjustment of preferred properties through a variation of substituents at the phosphorus atom. From a synthetical point of view this also offers potential for advancement and optimization of widely applicable synthetic protocols for phosphorus-carbon bond formation. The determination of structure-luminescence relationships is essential for a targeted development of luminescent dyes. For this, theoretical investigations are needed. In addition to examining the photoluminescence mechanisms and the impact of substituent and metal center variation, new methodologies for the simulation of electroluminescence are to be developed during this project. In particular, theoretical studies will answer in which way structural fixation is needed to induce luminescence. With the gained knowledge suitable candidates for synthesis shall be suggested.For an extensive characterization, while being thoroughly examined in pure form, the obtained compounds will also be tested as emitters in optoelectronic devices. Suitable candidates will be formulated in printable inks, and customized OLED and color converter devices will be produced. Through the rational combination of materials synthesis, modeling and application, a new understanding of emission mechanisms is anticipated in this project, and possibilities for targeted design of new materials will be demonstrated.