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Progress in Chemistry 2022, Vol. 34 Issue (10): 2146-2158 DOI: 10.7536/PC211229 Previous Articles   Next Articles

• Review •

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: Revised: Online: Published:
  • 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)
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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
Fig. 1 Radiative and non-radiative transition processes of TADF materials by photoluminescence (a) and electroluminescence (b)[28]
Fig. 2 Schematic diagram relating the material parameters, device performances, and material design methods
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%
Fig. 3 Steps to calculate ΔEST by OHF method
Fig. 4 Molecular structures of compounds calculated by OHF method. (The blue and red denote the positive and negative charge, respectively)[48]
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
Fig. 5 Steps to calculate ΔEST by LC-ωPBELOL
Fig. 6 Schematic diagram of the potential energy surfaces (PESs) for singlet and triplet states
Fig. 7 Example molecular structures for calculating ISC and RISC rates
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
Fig. 8 Schematic of (a) strong vibrational coupling, (b) weak vibrational coupling[11]
Fig. 9 Schematic diagram of absorption/emission process
Fig. 10 Example molecular structures for calculating radiation and non-radiation rates
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
Fig. 11 Schematic diagram of the effect of3CT and3LE vibration coupling on the RISC process[69]
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
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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