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化学进展 2022, Vol. 34 Issue (10): 2146-2158 DOI: 10.7536/PC211229 前一篇   后一篇

• 综述与评论 •

热激活延迟荧光材料的光物理行为及性能预测

张业文, 杨青青, 周策峰, 李平*(), 陈润锋*()   

  1. 南京邮电大学有机电子与信息显示国家重点实验室 江苏省生物传感材料与技术重点实验室 信息材料与纳米技术研究院 江苏先进生物与化学制造协同创新中心 南京 210023
  • 收稿日期:2021-12-24 修回日期:2022-02-21 出版日期:2022-04-01 发布日期:2022-04-01
  • 通讯作者: 李平, 陈润锋
  • 基金资助:
    国家自然科学基金项目(61875090); 国家自然科学基金项目(91833306); 国家自然科学基金项目(21772095); 江苏省教委重大专项(19KJA180005); 江苏省第五批333项目(BRA2019080); 江苏省第五批333项目(南京邮电大学1311人才计划); 南京邮电大学科学启动基金(NY219160); 南京邮电大学校级自然科学基金(NY221092)
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The Photophysical Behavior and Performance Prediction of Thermally Activated Delayed Fluorescent Materials

Zhang Yewen, Yang Qingqing, Zhou Cefeng, Li Ping(), Chen Runfeng()   

  1. State Key Laboratory of Organic Electronics and Information Displays & Jiangsu Key Laboratory for Biosensors, Institute of Advanced Materials (IAM), Jiangsu National Synergetic Innovation Center for Advanced Materials (SICAM), Nanjing University of Posts & Telecommunications, Nanjing 210023, China
  • Received:2021-12-24 Revised:2022-02-21 Online:2022-04-01 Published:2022-04-01
  • Contact: Li Ping, Chen Runfeng
  • Supported by:
    National Natural Science Foundation of China(61875090); National Natural Science Foundation of China(91833306); National Natural Science Foundation of China(21772095); Key giant project of Jiangsu Educational Committee(19KJA180005); fifth 333 project of Jiangsu Province of China(BRA2019080); 1311 Talents Program of Nanjing University of Posts and Telecommunications, the Scientific Starting Fund from Nanjing University of Posts and Telecommunications (No.NUPTSF)(NY219160); Natural Science Foundation of Nanjing University of Posts and Telecommunications(NY221092)

热激活延迟荧光(Thermally activated delayed fluorescence, TADF)材料由于三线态激子可通过反系间窜越(Reverse intersystem crossing, RISC)转换为单线态激子,在有机发光二极管(Organic light-emitting diodes, OLEDs)中理论上可达到100%的激子利用率而被广泛关注。但实验上开发设计高性能TADF材料较为复杂且研究周期较长,理论研究可以从本质上建立材料结构-性能的关系,预测材料的性质并提供一定的分子设计策略。本文围绕高性能TADF材料的开发,从发光原理出发,系统阐述了分子的设计策略及光物理参数如材料单-三线态能级差(Single-triplet energy gap, ΔEST)、系间/反系间窜越速率、吸收/发射光谱、辐射/非辐射速率等的计算原理、计算方法和研究进展。最后我们探讨了TADF材料理论研究面临的机遇和挑战,通过对TADF材料的理论研究综述和研究前景的展望,期待吸引更多的研究工作者,推动该领域的发展和突破。

关键词： 热激活延迟荧光, 密度泛函理论, ΔEST, 系间窜越, 辐射/非辐射过程

Thermally activated delayed fluorescence (TADF) materials have attracted significant attention due to their promising performance in organic light-emitting diodes (OLEDs) with theoretical 100% internal quantum efficiency through upconversion of triplet excitons into singlet excitons via reverse intersystem crossing (RISC) process. However, the experimental development of high-performance TADF materials is complicated and time-consuming. Theoretical calculations could intrinsically establish the structure-performance relationship, predict the properties and provide molecular design strategies. In this paper, aiming to develop high-performance TADF materials, started from the principle of luminescence, we systematically expound the molecular design strategies, and the calculation principles, methods and research progress of the photophysical parameters such as the single-triplet energy gap (ΔEST), the (reverse) intersystem crossing rate, absorption/emission spectrum and radiation/non-radiation rate. Finally, the opportunities and challenges faced by the theoretical research of TADF materials are discussed. Through the overview of the theoretical research of TADF materials and the outlook of the research prospects, we look forward to attracting more researchers and promoting the development and breakthrough of this field.

Key words: thermally activated delayed fluorescence, density functional theory, ΔEST, intersystem crossing, radiative/non-radiative process
()
图1 TADF材料在(a)光致和(b)电致条件下辐射发光和非辐射衰减过程[28]
Fig. 1 Radiative and non-radiative transition processes of TADF materials by photoluminescence (a) and electroluminescence (b)[28]
图2 材料参数、设备性能、材料设计方法的关联示意图
Fig. 2 Schematic diagram relating the material parameters, device performances, and material design methods
表1 不同DFT泛函及其HF%成分(短程HF%/长程HF%)
Table 1 HF% components of different DFT functionals (short-range HF%/long-range HF%)
Functional HF% Functional HF% Functional HF% Functional HF%
GGA 0% B97-2 21% PW6B95 28% PWB6K 46%
meta-GGA 0% B97-1 21% M05 28% BHandHLYP 50%
TPSSh 10% HCTH93 21% MPW1B95 31% PBE50 50%
O3LYP 11.6% MPW3LYP 21.8% PBE0-1/3 33.3% M08-HX 52.2%
TPSS1KCIS 13% X3LYP 21.8% PBE38 37.5% M06-2X 54%
MPW1KCIS 15% APFD 23% BB1K 42% M05-2X 56%
hybrid B97 19.4% PBE0 25% BMK 42% M08-SO 56.8%
B3LYP 20% B1B95 25% MPW1K 42.8% M06-HF 100%
B3P86 20% TPSS0 25% MPWB1K 44% M06 27%
B3PW91 20% mPW1PW91 25% MN15 44% PBE1KCIS 22%
LC-ωPBE
(ω=0.4)		 0%/100% ωB97
(ω=0.4)		 0%/100% ωB97XD
(ω=0.2)		 22.2%/100% LC-BLYP
(ω=0.47)		 0%/100%
LC-PBE0
(ω=0.3)		 25%/100% ωB97X
(ω=0.3)		 15.8%/100% CAM-B3LYP
(ω=0.33)		 19%/65% M11
(ω=0.25)		 42.8%/100%
图3 采用OHF方法计算ΔEST的步骤
Fig. 3 Steps to calculate ΔEST by OHF method
图4 采用OHF方法所计算化合物的分子结构(蓝色和红色分别表示正、负电荷)[48]
Fig. 4 Molecular structures of compounds calculated by OHF method. (The blue and red denote the positive and negative charge, respectively)[48]
表2 采用OHF方法计算的E0-0(S1)、E0-0(T1)和ΔEST及与实验数据的比较
Table 2 Comparison of calculated E0-0(S1), E0-0(T1) and ΔEST by OHF method with experimental data
Molecule Calculated data in toluene(eV) Experimental data in toluene(eV)
E0-0(S1) E0-0(3CT) E0-0(3LE) ΔEST E0-0(S1) E0-0(T1) ΔEST
PhCz 3.59 - 3.03(T1) 0.56 3.58 3.03(LE) 0.55
NPh3 3.53 3.28 3.02(T1) 0.51 3.60 3.03(LE) 0.57
2CzPN 2.94 2.68 2.57(T1) 0.37 2.94 2.63(LE) 0.31
4CzPN 2.59 2.48 2.45(T1) 0.14 2.60 2.45(LE) 0.15
PXZ-TRZ 2.52 2.44(T1) 2.68 0.08 2.53 2.47(CT) 0.06
4CzTPN 2.36 2.23(T1) 2.53 0.13 2.43 2.34(CT) 0.09
4CzTPN-Me 2.29 2.19(T1) 2.56 0.10 2.33 2.24(CT) 0.09
图5 使用LC-ωPBELOL计算ΔEST的步骤
Fig. 5 Steps to calculate ΔEST by LC-ωPBELOL
图6 单、三线态势能面示意图
Fig. 6 Schematic diagram of the potential energy surfaces (PESs) for singlet and triplet states
图7 计算ISC和RISC速率的示例分子结构
Fig. 7 Example molecular structures for calculating ISC and RISC rates
表3 ISC和RISC速率以及相关参数
Table 3 ISC, RISC rates and related parameters
Molecule ΔEST(eV) SOC(cm-1) Δαn(%) kISC(s -1)a k R I S C(s -1)a kISC(s -1)b k R I S C(s -1)b
ACRFLCN 0.10 0.452 13.66 7.2×107 1.5×106 7.4×107 -
DMAC-DPS 0.08 0.134 4.90 5.2×106 0.2×106 3.7×107 5.6×105
ACRXTN 0.06 0.433 2.25 4.2×107 4.1×106 2.0×107 4.6×105
Ac-OSO 0.06 0.058 0.13 0.7×106 0.1×106 0.7×107 8.1×105
图8 振动耦合示意图[11](a代表强振动耦合,b代表弱振动耦合)
Fig. 8 Schematic of (a) strong vibrational coupling, (b) weak vibrational coupling[11]
图9 吸收/发射过程示意图
Fig. 9 Schematic diagram of absorption/emission process
图10 计算辐射和非辐射速率的示例分子结构
Fig. 10 Example molecular structures for calculating radiation and non-radiation rates
表4 辐射和非辐射速率以及波长
Table 4 Radiation, non-radiation rates and wavelengths
Molecule λem(nm) kr(s-1) knr(s -1)
MAC-PN 533 3.46×106 1.71×104
PX-PN 577 2.26×106 1.26×106
图11 3CT和3LE态振动耦合对RISC过程影响示意图[69]
Fig. 11 Schematic diagram of the effect of3CT and3LE vibration coupling on the RISC process[69]
表5 纯CT和LE发光情况下常用指标及其限值[73]
Table 5 The metrics commonly used and their limiting values in the case of pure CT and LE luminescence[73]
Metrics Description CT LE
I Overlap between the ia pair of the norms of molecular orbitals I ~ 0 I ~ 1
Δr Coefficient-weighted hole-electron distance between a set of orbital centroids Δr>2Å Δr<2Å
DCT Distance between barycenters of density variations t-DCT>1.6 Å t-DCT<1.6 Å
ϕS Normalized overlap between attachment/detachment densities ϕs ~ 0 ϕS ~ 1
图12 2PXZ-OXD和2PTZ-TAZ的空穴和电子密度[74](蓝色代表空穴,橙色代表电子,a和c代表T1态,b和d代表S1态)
Fig. 12 Hole (blue) and electron (orange) densities for 2PXZ-OXD and 2PTZ-TAZ compounds[74]. (a and c represent the T1 state, b and d represent the S1 state)
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