单线态裂分中间态的理论研究进展  

Theoretical Insights into the Triplet-Pair State of Singlet Fission

作　　者：童磊 张春峰 TONG Lei;ZHANG Chun-feng(School of Physics,Nanjing University,Nanjing 210093;Nantong Institute of Material Engineering Technology,Nanjing University,Nantong 226001)

机构地区：[1]南京大学物理学院,南京210093 [2]南京大学南通材料工程技术研究院,南通226001

出　　处：《物理学进展》2024年第3期112-122,共11页Progress In Physics

基　　金：自然科学基金(Grant NOs.22225305);重点研发(2022YFB3206900);南通市民生计划项目支持(MS22022066)。

摘　　要：单线态裂分是指有机材料在光激发后,从一个单重态激子转变为两个三重态激子的光物理过程。该过程有望提高光电转换效率,因而受到了广泛的关注。研究发现单线态裂分中存在一个关键的中间态,而如何构建中间态的波函数则是重要的挑战。本文着重介绍了双激发态波函数构建的两类理论模型,而后讨论了振动、轨道和自旋相互作用对中间态形成和解离的影响。最后总结了进一步的理论研究将面临的挑战。Singlet fission is a photophysical process in organic materials where a photoexcited singlet exciton splits into two triplet excitons.This process has gained a lot of interest in the past decade for enhancing the efficiency of photovoltaic conversion.Precious work identified a crucial intermediate state in singlet fission,and the construction of the wave function for this correlated triplet-pair state poses a significant challenge.This article serves as a comprehensive introduction to theoretical models designed for constructing the wave function of the correlated triplet-pair.Subsequently,we delve into an exploration of the intricate effects of vibrational,orbital,and spin interactions on the formation and dissociation of the intermediate state.Finally,we conclude with a succinct summary of the challenges anticipated to shape the landscape of future theoretical research in this field.

关 键 词：单线态裂分 双激发态 电子态耦合 交换相关能 

分 类 号：O469[理学—凝聚态物理]