高等学校化学学报 ›› 2026, Vol. 47 ›› Issue (5): 20260060.doi: 10.7503/cjcu20260060

• 综合评述 • 上一篇    

限域环境诱导有机发光增强的理论研究进展

焦海丽1,2, 郑小燕2()   

  1. 1.太原理工大学物理与光电工程学院, 新型传感器与智能控制教育部重点实验室, 太原 030024
    2.北京理工大学化学与化工学院, 原子分子簇科学教育部重点实验室, 临近空间环境特性及效应全国重点实验室, 智能分子材料与高通量制造北京市重点实验室, 北京 100081
  • 收稿日期:2026-01-30 出版日期:2026-05-10 发布日期:2026-03-25
  • 通讯作者: 郑小燕 E-mail:xiaoyanzheng@bit.edu.cn
  • 基金资助:
    国家自然科学基金(22522301);国家自然科学基金(22173006);河北省自然科学基金(B2025105017)

Progress on Theoretical Study of Organic Luminescence Enhancement Induced by Confined Environments

JIAO Haili1,2, ZHENG Xiaoyan2()   

  1. 1.Key Laboratory of Advanced Transducers and Intelligent Control System,Ministry of Education,College of Physics and Optoelectronic Engineering,Taiyuan University of Technology,Taiyuan 030024,China
    2.Key Laboratory of Cluster Science,Ministry of Education,State Key Laboratory of Environment Characteristics and Effects for Near?space,Beijing Key Laboratory of Intelligent Molecular Materials and High?throughput Manufacturing,School of Chemistry and Chemical Engineering,Beijing Institute of Technology,Beijing 100081,China
  • Received:2026-01-30 Online:2026-05-10 Published:2026-03-25
  • Contact: ZHENG Xiaoyan E-mail:xiaoyanzheng@bit.edu.cn
  • Supported by:
    the National Natural Science Foundation of China(22522301);the Natural Science Foundation of Hebei Province, China(B2025105017)

摘要:

聚集诱导发光(AIE)分子为固态有机发光材料的应用与开发提供了新路径. 然而, 溶液态AIE体系的发光效率受限于其分子内运动导致的非辐射跃迁衰变, 通过构建“限域”环境能够有效抑制其非辐射衰减通道, 从而实现发光增强. 目前, 实验上调控发光的限域环境多样, 且发光调控机制不同, 但其微观机制尚不清楚. 本文综合评述了近年来多尺度理论模拟揭示不同限域环境中AIE发光增强机制的研究进展. 系统阐述了不同限域环境[如无定形聚集、 (共)结晶、 高压、 主客体包合、 细胞膜及光化学反应]对分子构象、 分子堆积、 电子结构及激发态动力学的调控规律, 阐明了分子结构、 限域环境与发光性能之间的构效关系, 从理论上揭示了限域诱导发光增强的微观机制, 为高性能AIE材料的设计与性能调控提供了理论依据, 有助于推动其在光电、 生物成像及传感等领域的应用.

关键词: 聚集诱导发光, 限域环境, 多尺度理论模拟, 无辐射衰减, 光物理特性

Abstract:

Aggregation-induced emission(AIE) molecules provide a promising way for the application and development of solid-state organic luminescent materials. However, the luminescent quantum efficiency of AIE in dilute solution is often limited by non-radiative decay caused by intramolecular motions. Constructing “confined environments” can effectively suppress their non-radiative decay pathways, thereby achieving luminescent enhancement. Currently, a variety of experimental methods have been developed to regulate luminescence through confined environments, with different underlying mechanisms, yet the underlying mechanism at the microscopic level remain unclear. This paper summarizes recent advances in multiscale theoretical simulations that elucidate the mechanisms of AIE luminescence enhancement in different confined environments. It systematically discusses how various confined environments, such as amorphous aggregation, (co-)crystallization, high pressure, host-guest inclusion, cell- membrane, and photochemical reactions, regulate molecular conformation, packing arrangements, electronic structures, and excited-state dynamics. The structure-property relationships among molecular structure, confined environment, and luminescent performance are clarified, providing a theoretical understanding of the microscopic origin of luminescence enhancement induced by confined environments. This work offers a theoretical foundation for the design and performance optimization of high-performance AIE materials, thereby promoting their applications in optoelectronics, bioimaging, and sensing.

Key words: Aggregation-induced emission, Confined environment, Multiscale simulation, Non-radiative decay, Photophysical property

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