超窄发射热激发延迟荧光分子的构筑及其电致发光性能研究

The energy levels, distribution of electron cloud, the vibration of molecules, and the molecular absorption, emission spectra of TADF molecules are accurate calculated by the quantum simulation and MOMAP software in this project, screening of ultra narrow emission TADF molecules; Synthesis and purification of ultra narrow emission TADF molecular materials, optimization of synthetic routes, and explore the feasibility of green synthesis and purification process; Based on the device structure of TADF, with the appropriate hosts and transport materials, the OLED devices were fabricated by vacuum evaporation, and the performances of the device were tested. Comparison of the spectra based on theoretical simulation and actual test, combined with device performances, to explore the feasibility of obtaining the TADF molecule with ultra narrow emission by the immobilization of donor-acceptor in TADF molecules; The accurate prediction of ultra narrow emission of TADF molecules based on quantum simulation and MOMAP software , the design rule of TADF molecular structure, emission spectrum and device performance would be established.

本项目拟通过量化计算以及MOMAP软件精准计算TADF分子的能级结构与电子云分布、分子振动情况、以及分子吸收、发射光谱，筛选超窄发射TADF分子；合成并纯化超窄发射TADF分子材料，优化材料合成路线，探索绿色环保型合成与纯化工艺可行性；设计基于TADF材料作为发光体的器件结构，搭配合适的主体材料与传输材料，采用真空蒸镀方法制备OLED发光器件，测试器件发光性能。比较理论模拟与实际测试光谱结果，结合器件性能，探索多环芳烃固定TADF分子给受体运动，获取TADF分子超窄发射的可行性；研究基于量化计算与MOMAP软件的精准预测超窄发射TADF分子的方法，建立TADF分子结构-发射光谱-器件性能全链条设计规律。

高效的超窄发射TADF发光材料对于高分辨率OLED显示技术至关重要。本项目主要研究了双电荷转移态机制对于提高TADF性能的影响；拓展共轭骨架对于提高TADF性能和窄化发射光谱的影响，通过量化计算以及MOMAP软件精准计算TADF分子的能级结构与电子云分布、分子振动情况、以及分子吸收、发射光谱，筛选超窄发射TADF分子；合成并纯化圆偏振超窄发射 TADF分子材料，优化材料合成路线与纯化工艺，设计基于TADF材料作为发光体的器件结构，搭配合适的主体材料与传输材料，制备 高效的OLED发光器件。以上研究工作的科学意义是：比较理论模拟与实际测试光谱结果和器件性能之间的关系，建立量化计算与MOMAP软件的精准预测超窄发射TADF分子的方法，为设计更加高效的窄发射TADF材料提供理论支撑和实验依据。