有机给体-受体结构光诱导过程的非绝热动力学模拟:方法与应用  

Nonadiabatic Dynamics Simulations on the Photoinduced Dynamics of Organic Donor-Acceptor Compounds:Methods and Applications

作　　者：刘向洋 刘莎莎 LIU Xiangyang;LIU Shasha(College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,Sichuan)

机构地区：[1]四川师范大学化学与材料科学学院,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2024年第5期638-649,共12页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省科技厅科技计划项目(2020YJ0161)。

摘　　要：有机太阳能电池的核心组成是有机给体-受体(donor-acceptor,D-A)结构.探究有机给体-受体结构的光激发后的动力学过程对设计新型有机太阳能电池非常重要.非绝热动力学模拟是研究该过程的重要理论方法.然而,相比于小分子体系,有机给体-受体结构通常较为复杂,计算量大,难以采用高精度的非绝热动力学模拟方法.为了克服这一困难,介绍了课题组所发展基于线性响应-含时密度泛函(LR-TDDFT)理论的非绝热动力学模拟方法,通过结合多种分析方法,可以有效的探究有机给体-受体结构光诱导的动力学过程,如电荷转移过程\,能量转移过程\,激子动力学等.该方法不仅可以用于解释现有的实验结果,还可以为后续设计新型有机给体-受体结构提供帮助.Investigating the photoinduced dynamics in organic donor-acceptor(D-A)structures,one of the key components for organic solar cells,is crucial for designing novel organic solar cells.Nonadiabatic dynamics simulations are important theoretical methods for studying these processes.However,compared to small molecular systems,organic D-A structures are often more complex,computationally demanding,and challenging to employ high-level nonadiabatic dynamics simulation methods.To overcome this challenge,this paper introduces a nonadiabatic dynamics simulation method developed by our group based on linear-response time-dependent density functional theory(LR-TDDFT).By combining various analysis methods,this approach effectively explores the photoinduced dynamics in organic D-A structures,such as charge transfer processes,energy transfer processes,and exciton dynamics.This method can not only be used to elucidate available experimental results but also assist in the subsequent design of new organic D-A structures.

关 键 词：有机太阳能电池 给体-受体复合物 光化学与光物理 非绝热动力学 含时密度泛函理论 

分 类 号：O644.12[理学—物理化学]