热激活延迟荧光材料的光物理行为及性能预测  

The Photophysical Behavior and Performance Prediction of Thermally Activated Delayed Fluorescent Materials

作　　者：张业文 杨青青 周策峰 李平[1] 陈润锋[1] Yewen Zhang;Qingqing Yang;Cefeng Zhou;Ping Li;Runfeng Chen(State Key Laboratory of Organic Electronics and Information Displays&Jiangsu Key Laboratory for Biosensors,Institute of Advanced Materials(IAM),Jiangsu National Synergetic Innovation Center for Advanced Materials(SICAM),Nanjing University of Posts&Telecommunications,Nanjing 210023,China)

机构地区：[1]南京邮电大学有机电子与信息显示国家重点实验室江苏省生物传感材料与技术重点实验室信息材料与纳米技术研究院江苏先进生物与化学制造协同创新中心,南京210023

出　　处：《化学进展》2022年第10期2146-2158,共13页Progress in Chemistry

基　　金：国家自然科学基金项目(No.61875090,91833306,21772095);江苏省教委重大专项(No.19KJA180005);江苏省第五批333项目(No.BRA2019080);南京邮电大学1311人才计划;南京邮电大学科学启动基金(No.NY219160);南京邮电大学校级自然科学基金(No.NY221092)资助。

摘　　要：热激活延迟荧光(Thermally activated delayed fluorescence,TADF)材料由于三线态激子可通过反系间窜越(Reverse intersystem crossing,RISC)转换为单线态激子,在有机发光二极管(Organic light-emitting diodes,OLEDs)中理论上可达到100%的激子利用率而被广泛关注。但实验上开发设计高性能TADF材料较为复杂且研究周期较长,理论研究可以从本质上建立材料结构-性能的关系,预测材料的性质并提供一定的分子设计策略。本文围绕高性能TADF材料的开发,从发光原理出发,系统阐述了分子的设计策略及光物理参数如材料单-三线态能级差(Single-triplet energy gap,ΔE_(ST))、系间/反系间窜越速率、吸收/发射光谱、辐射/非辐射速率等的计算原理、计算方法和研究进展。最后我们探讨了TADF材料理论研究面临的机遇和挑战,通过对TADF材料的理论研究综述和研究前景的展望,期待吸引更多的研究工作者,推动该领域的发展和突破。Thermally activated delayed fluorescence(TADF)materials have attracted significant attention due to their promising performance in organic light-emitting diodes(OLEDs)with theoretical 100%internal quantum efficiency through upconversion of triplet excitons into singlet excitons via reverse intersystem crossing(RISC)process.However,the experimental development of high-performance TADF materials is complicated and time-consuming.Theoretical calculations could intrinsically establish the structure-performance relationship,predict the properties and provide molecular design strategies.In this paper,aiming to develop high-performance TADF materials,started from the principle of luminescence,we systematically expound the molecular design strategies,and the calculation principles,methods and research progress of the photophysical parameters such as the single-triplet energy gap(ΔE_(ST)),the(reverse)intersystem crossing rate,absorption/emission spectrum and radiation/non-radiation rate.Finally,the opportunities and challenges faced by the theoretical research of TADF materials are discussed.Through the overview of the theoretical research of TADF materials and the outlook of the research prospects,we look forward to attracting more researchers and promoting the development and breakthrough of this field.

关 键 词：热激活延迟荧光 密度泛函理论 ΔE_(ST) 系间窜越 辐射/非辐射过程 

分 类 号：TN383[电子电信—物理电子学] TB34[一般工业技术—材料科学与工程]