电子-振动耦合与材料光电功能的理论化学研究  

Theoretical investigations on the electron-vibration couplings and description of opto-electronic properties of materials

作　　者：帅志刚[1] Zhigang Shuai(Department of Chemistry, Tsinghua University, Beijing 100084, Chin)

机构地区：[1]清华大学化学系,北京100084

出　　处：《中国科学：化学》2018年第2期154-163,共10页SCIENTIA SINICA Chimica

基　　金：国家自然科学基金(编号:21290191)资助项目

摘　　要：物理化学的核心之一是研究原子的运动,包括化学键的断裂和形成.如果原子只是围绕分子的平衡构型运动,则不足以改变化学键,这时电子与分子中原子的振动耦合决定了分子及其聚集状态的物理性能,包括光、电、磁、热、力等响应行为.我们以有机发光材料为例,从最基本的电子结构出发,阐述电子-振动耦合对发光效率的决定作用,从中发展出预测光电性能的振动关联函数方法,并介绍这些方法用于阐述聚集诱导发光的机理及所预言的聚集同位素效应得到实验证实的成功实例.此外,该方法还被用于高效发光有机-金属配合物的配体设计.One of the challenging topics for physical chemistry is the theoretical modeling of atomistic dynamics at quantum mechanical level, including the processes for chemical bond breaking and formation. If the atomic motions are simply slight deviations away from the equilibrium, their couplings with electrons will determine the physical properties related to mechanical, including opto-, electric/magnetic, and thermal functions. Taking organic light-emitting materials as examples, we developed a vibration correlation function formalism to elucidate the essential role of electron-vibration couplings in evaluating the optical spectrum and light-emitting quantum efficiency starting from electronic structures.Such formalism has been successfully applied to explain the exotic aggregation induced emission phenomena and help molecular design of highly efficient organo-metallic ligand compounds. The predicted aggregation causing isotope effect has been validated by experiment.

关 键 词：电子-振动耦合 激发态驰豫 振动关联函数 有机发光理论 

分 类 号：O641[理学—物理化学] TB34[理学—化学]