多重共振TADF分子的设计策略

doi:10.3866/PKU.WHXB202309042

Abstract

Abstract:

Since the initial report on multiple resonance thermally activated delayed fluorescence (MR-TADF) molecules, their narrow band emissions, high quantum yields and other characteristics have consistently fueled research interest in the realm of organic electronics, particularly organic light emitting diodes (OLED). These molecules swiftly ascended to the forefront of research, serving as a pivotal focus, giving rise to numerous high-performance devices and meticulously crafted molecules. Devices featuring MR-TADF molecules as the luminescent core continually redefine our comprehension of OLED, with some employing hyperfluorescence technology attaining peak performance in specific photochromic domains today. Presently, with the escalating demand for ultra-high-resolution displays, the international telecommunication union (ITU) has unveiled the next generation color gamut standard, BT.2020. This standard delineates the broadest display color gamut, mandating monochromatic primary color wavelengths of 467, 532, and 630 nm, constituting an exceptionally extensive color gamut. Simultaneously, achieving high-resolution displays with such an expansive color gamut imposes unprecedentedly stringent requirements on the color purity of device elements. Consequently, it imposes a formidable color purity target for display technology. In the past, traditional fluorescent materials struggled to meet these demands. The advent of BT.2020, however, has presented new opportunities for the advancement of MR-TADF molecules, leading to a surge in popularity in this field. In recent years, with copious research and practical applications, the MR-TADF molecular family has undergone rapid evolution. Nevertheless, discussions and summaries primarily centered on the field's development, with limited focus on molecular design strategies. This deficiency hinders adequate reference for researchers entering the field. Consequently, this article expounds upon the design principles of select MR-TADF molecules reported in the past three years. It delves into aspects such as the X-π-X principle, fast reverse intersystem crossing processes, narrow-band emission, and high oscillator strength. Additionally, it posits future design directions, including the incorporation of non-traditional structures into the MR-TADF domain. Finally, the article offers suggestions for the prospective development and industrialization of the MR-TADF field.

Key words: Multiple resonance thermal activateddelayed fluorescence, Organic light-emitting diode, Organic optoelectronic functional materials, Electroluminescence, Fluorescence

Zehua Zhang, Haitao Yu, Yanyu Qi. Design Strategy for Thermally Activated Delayed Fluorescence Materials with Multiple Resonance Effect[J]. Acta Phys. -Chim. Sin. 2025, 41(1), 100006. doi: 10.3866/PKU.WHXB202309042

Figures/Tables 11

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Fig 10

Table 1

Basic photophysical properties of the referenced molecules."

Molecules	λ_abs (nm)	λ_em (nm)	ΔE_ST (eV)	PLQY (%)	FWHM (nm)	f	Ref.
Cz–B	458	477	0.14	98	25	–	25, 26
γ-Cb–B	443	460	0.14	83	23	–	25, 26
TCz–B	491	512	0.13	89	27	–	25, 26
DACz–B	540	572	0.13	87	34	–	25, 26
1	–	–	0.21	–	–	0.013	27
2	–	–	0.15	–	–	0.026	27
3	–	–	0.29	–	–	0.016	27
4	–	–	0.34	–	–	0.016	27
5	–	–	0.34	–	–	0.050	27
TOAT	408	–	0.34	–	–	0.015	28
mBDPA-TOAT	571	599	0.23	73	37	–	31
pBDPA-TOAT	563	603	0.23	57	48	–	31
DMAC-TOAT	505	656	0.08	15	105	–	31
3DPA-DiKTa	554	597	0.20	59	47	–	32
3TPA-DiKTa	494	537	0.13	44	54	–	32
BBCz-DB	453	466	0.09	93	16	–	33
BBCz-SB	468	489	0.13	98	23	–	33
BBCz-G	487	517	0.16	90	34	–	33
BBCz-Y	505	549	0.17	85	42	–	33
BBCz-R	597	615	0.07	89	21	–	33
CN-BCz-BN	–	496	–	–	21	–	34
CNCz-BNCz	–	581	0.18	90	42	–	34
m-Cz-BNCz	489	519	0.08	97	38	–	35
p-Cz-BNCz	–	477	–	–	22	0.3977	35
2CN-BN	–	–	–	–	–	0.3482	36
4CN-BN	–	–	–	–	–	0.3273	36
R-BN	629	662	0.18	100	38	0.2822	37
R-TBN	651	692	0.16	100	38	–	37
Cz-Ph-DiKTa	–	–	0.22	–	47	0.254	38
DMAC-DiKTa	–	–	0.21	–	89	0.23	38
TMCz-DiKTa	–	–	0.23	–	78	0.228	38
3Cz-DiKTa	–	–	0.11	–	53	0.212	38
3DMCz-DiKTa	–	–	0.01	–	110	0.21	38
3DMAC-DiKTa	–	–	0.01	–	116	0.02	38
Cz-DiKTa	–	–	0.2	90	54	0.215	38
NBNP	473	500	0.09	93	29	0.2302	39
NBO	466	487	0.12	92	27	0.2736	39
BOQAO	–	474	0.22	–	28	–	40
BNO1	582	605	0.25	96	32	0.3133	41
BNO2	588	609	0.27	95	32	0.3423	41
BNO3	595	616	0.26	96	33	0.3121	41
DPMX-CzDABNA	461	471	0.11	–	22	0.3	43
mBP-DABNA-Me	445	464	0.12	–	–	–	44
2F-BN	–	494	0.16	95.4	24	0.4113	45
3F-BN	–	499	0.08	90.2	24	0.3951	45
4F-BN	–	496	0.11	98.7	25	0.3937	45
BN-Y	534	567	0.12	95	34	0.382	47
BN-R	581	624	0.11	94	46	0.233	47
1-X	–	–	–	–	–	–	48
2-X	–	–	–	–	–	–	48
3-X	–	–	–	–	–	–	48
1c-X	–	–	–	–	–	–	49, 50
1d-X	–	–	–	–	–	–	49, 50
1e-X	–	–	–	–	–	–	49, 50
1f–X	–	–	–	–	–	–	49, 50
tDIDCz	241	393	0.44	60	20	–	51
BisICz	–	432	0.31	81	27	–	51
tBisICz	–	442	0.29	95	21	–	51
tPBisICz	–	448	0.27	91	21	–	51
DilCz	307	441	0.26	70	17	–	53
pBP–DABNA-Me	–	462	0.176	98	22	–	54
SBON	442	463	0.16	74	24	–	55
SBSN	460	489	0.10	76	27	–	55
DBON	491	505	0.13	98	20	–	55
DBSN	520	553	0.13	98	28	–	55
BSS	431	457	0.15	90	27	–	56
BSS-Ac	434	456	0.04	90	105	–	57
BSS-SpAc	433	456	0.07	89	101	–	57
BSS-PA	432	454	0.13	66	35	–	57
BSS-Cz	432	455	0.14	86	28	–	57
CzBO	–	445	0.15	98	26	–	58
CzBS	–	471	0.11	99	28	–	58
CzBSe	–	477	0.12	98	33	–	58
Cz-PTZ-BN	475	510	0.11	37	91	0.4079	59
2Cz-PTZ-BN	468	505	0.09	38	96	0.4698	59
BN-Se	467	502	0.08	99	42	0.2619	60
DtCzB-DPTRZ	507	521	0.18	94	24	0.2283	61
DtCzB-TPTRZ	477	501	0.11	97	27	0.2170	61
DtCzB-PPm	474	499	0.11	96	25	0.3407	61
DtCzB-CNPm	481	515	0.15	93	36	0.1900	61
BN1	439	454	0.12	–	18	–	62
BN2	450	464	0.09	–	15	–	62
BN3	444	456	0.03	–	17	–	62
CzAO	415	431	0.40	42	36	–	63
MQAO	405	447	0.31	72	61	–	63
QPXO	413	485	0.29	75	76	–	63
QPO	410	501	0.27	33	86	–	63
DtBuPhCzB	481	496	0.09	97	21	0.5693	65
DtBuCzB	467	481	0.13	91	22	0.4098	65
CzBNO	427	443	0.21	96	23	0.2611	66
DMAcBNO	434	462	0.23	99	34	0.2407	66
DPAcBNO	436	462	0.19	98	33	0.2577	66

Table 1

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Design Strategy for Thermally Activated Delayed Fluorescence Materials with Multiple Resonance Effect

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