蓝光过渡金属配合物的结构设计与性质调控

项目名称： 蓝光过渡金属配合物的结构设计与性质调控

项目编号： No.21273219

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 武志坚

作者单位： 中国科学院长春应用化学研究所

项目金额： 78万元

中文摘要： 在发光材料领域，过渡金属配合物由于重金属原子的引入使其可以有效的利用三线态激子的辐射衰减来提高电致发光效率，进而引起人们的极大兴趣。红绿蓝三基色是实现全色显示的关键。目前，相对于高效的绿光和红光磷光材料而言，高效的蓝光磷光材料相对较少。因此设计合成高效的蓝光磷光材料势在必行。此外,关于影响磷光发光效率的因素是一个目前尚未解决的问题，是制约新材料设计的一个瓶颈。因此，找出影响蓝光磷光发光效率的关键功能基元及其规律性，对于新材料设计是非常重要的，同时也可以通过得到的规律为将来磷光发光效率的定量精确计算提供指导。本项目利用量子化学方法，将对过渡金属配合物的几何结构、电子结构、载流子注入和传输性质以及光谱性质进行深入研究，探讨影响蓝光磷光材料发光效率的关键功能基元及其规律性，为设计新型高效蓝光磷光材料提供理论依据。并利用得到的规律进行分子剪裁与调控，设计具有高发光效率、色纯度高的蓝光磷光配合物。

中文关键词： 过渡金属配合物；电致发光；吸收与发射光谱；蓝光；密度泛函理论

英文摘要： In the study of OLED, quantum efficiency can be enhanced by involvement of heavy transition metals in transition metal complexes because of the effective use of the radiation decay of triplet excitons. This has casued particular interests in this field. Red, green and blue colors are the three basic colors for full color display. Up to now, relative to materials with the high efficient red and green colors, materials with high efficient phosphorescent blue color are less. Therefore, it is demanding to desgin and synthesize the materials with high efficient phosphorescent blue color. In addition, the quantitative evaluation of quantum efficiency is still a challenging work and is a bottleneck for the design of new materials. This means that finding the key factors and their regularity which governs the quantum efficiency is very important for designing new materials. Further, the obtained regularity can also be used to evaluate the quantum efficiency quantitively. In this project, the geometries, electronic structures, injection and transport properties of carriers, as well as spectroscopic properties of transition metal complexes will be studied by quantum chemical methods. The key factors and their regularity that influence the quantum efficiency will also be studied. We hope that our studies will provide usefu

英文关键词： Transition metal complexes；Electroluminescence；Adsorption and emission spectra；Blue light；Density functional theory