OLED发光材料的理论计算与分子设计  

Theoretical Calculation and Molecular Design of Light-emitting Materials for OLED

作　　者：刘美惠 彭谦 LIU Meihui;PENG Qian(School of Chemical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[1]中国科学院大学化学科学学院,北京100049

出　　处：《发光学报》2023年第1期115-128,共14页Chinese Journal of Luminescence

基　　金：国家自然科学基金(21973099,22273105);中央高校基本科研业务费专项资金。

摘　　要：数次有机发光二极管(OLED)器件效率的突破均源于有机电致发光新机制的发现和有机发光材料的创新。理论探究有机分子激发态的形成和衰变过程可以加深理解发光的微观机理,促进发光材料分子的研发。本文简要介绍了热振动关联函数(TVCF)的速率理论,及其在荧光、磷光和热激活延迟小分子材料中的应用。针对这三类小分子材料,我们揭示了其发光机理,建立了分子结构与性质之间的关系,提出了表征效率的描述符,并理论设计了优良的OLED发光分子。Thanks to the discovery of new mechanisms of organic electroluminescence and the innovation of organic light-emitting materials,several breakthroughs have been made in the efficiency of organic light-emitting diode(OLED)device.Theoretical exploration of the formation and decay processes of excited states of organic molecules can deepen the understanding of the mechanism of electroluminescence and boost the development of molecular materials.This review briefly introduces the rate theory of thermal vibration correlation function(TVCF)and its applications in fluorescence,phosphorescence and thermally activated delayed fluorescence small molecular materials.For these three kinds of materials,their light-emitting mechanisms have been revealed,the relationships between molecular structure and properties have been established,the descriptors of efficiencies have been proposed,and then the excellent OLED light-emitting molecules have been designed theoretically from principles.

关 键 词：OLED发光材料 分子描述符 热振动关联函数 激发态衰减速率常数 发光量子效率 

分 类 号：O482.31[理学—固体物理]