Excited-State Descriptors for High-Throughput Screening of Efficient Electro-Fluorescent Materials
Source abstract
Abstract
Electro-fluorescent materials with 100% internal quantum efficiency (IQE) and short fluorescence lifetimes (τ f, ∼ ns) are desirable and achievable by harvesting high-lying triplet excitons. However, the IQE governed by exciton utilization efficiency (EUE) and photoluminescence quantum yield (PLQY) remains low. Herein, from the electro-fluorescence process involving triplet excitons and energy gap law, we established two excited-state descriptors (triplet–triplet energy gap Δ E TT and oscillator strength f ) to characterize EUE, PLQY and τ f, by taking a series of hot exciton compounds as prototypes. Subsequently, these descriptors were employed to perform high-throughput screening of over 5000 fluorophores, predicting 19 candidate molecules with a high IQE (>90%). We stressed that the large values of these descriptors are conducive to high EUE and PLQY and short τ f . This work presents a guideline to design and screen efficient electro-fluorescent materials beyond the spin-statistical limit.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Organic Light-Emitting Diodes Research · Luminescence and Fluorescent Materials · Conducting polymers and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
State Key Laboratory of Flexible Electronics (KLOFE) & Institute of Advanced Materials (IAM) Nanjing Tech University (NanjingTech), 30 South Puzhu Road, Nanjing 211816, China
Funding
National Natural Science Foundation of China
References (51)
Show source-provided references
1. 10.1063/1.9879910.1063/1.98799 ↗
2. 10.1038/347539a010.1038/347539a0 ↗
3. 10.1126/science.276.5321.200910.1126/science.276.5321.2009 ↗
4. 10.1038/2595410.1038/25954 ↗
5. 10.1126/science.120299210.1126/science.1202992 ↗
6. 10.1126/science.aav286510.1126/science.aav2865 ↗
7. 10.1021/acs.chemrev.0c0093610.1021/acs.chemrev.0c00936 ↗
8. 10.1021/acs.chemrev.1c0064810.1021/acs.chemrev.1c00648 ↗
9. 10.1021/acs.chemrev.6b0012710.1021/acs.chemrev.6b00127 ↗
10. 10.1002/adma.20130160310.1002/adma.201301603 ↗
11. 10.1038/nature1168710.1038/nature11687 ↗
12. 10.1038/nmat471710.1038/nmat4717 ↗
13. 10.1002/adom.20130046710.1002/adom.201300467 ↗
14. 10.1002/adfm.20110312610.1002/adfm.201103126 ↗
15. 10.1039/D0CS00391C10.1039/D0CS00391C ↗
16. 10.1038/s41586-018-0695-910.1038/s41586-018-0695-9 ↗
17. 10.1038/s41586-022-05132-y10.1038/s41586-022-05132-y ↗
18. 10.1016/j.matt.2021.02.01710.1016/j.matt.2021.02.017 ↗
19. 10.1039/C7RA02559A10.1039/C7RA02559A ↗
20. 10.1039/C9CC02355K10.1039/C9CC02355K ↗
21. 10.1002/adfm.20130175010.1002/adfm.201301750 ↗
22. 10.1002/adfm.20211318310.1002/adfm.202113183 ↗
23. 10.1038/s41467-021-26439-w10.1038/s41467-021-26439-w ↗
24. 10.1039/D2TC01233B10.1039/D2TC01233B ↗
25. 10.1039/D2TC00877G10.1039/D2TC00877G ↗
26. 10.1039/D1TC04941K10.1039/D1TC04941K ↗
27. 10.1016/j.cej.2022.13681310.1016/j.cej.2022.136813 ↗
28. 10.1016/j.cej.2022.13591110.1016/j.cej.2022.135911 ↗
29. 10.1016/j.cej.2022.13604810.1016/j.cej.2022.136048 ↗
30. 10.1002/adfm.20220114310.1002/adfm.202201143 ↗
31. 10.1016/j.mtchem.2022.10078510.1016/j.mtchem.2022.100785 ↗
32. 10.1002/anie.20211681010.1002/anie.202116810 ↗
33. 10.1002/adom.20210192010.1002/adom.202101920 ↗
34. 10.1039/D1TC04850C10.1039/D1TC04850C ↗
35. 10.1039/D1TC04343A10.1039/D1TC04343A ↗
36. 10.1016/j.mtchem.2021.10063010.1016/j.mtchem.2021.100630 ↗
37. 10.1039/D1TC04920H10.1039/D1TC04920H ↗
38. 10.1557/JMR.1996.040310.1557/JMR.1996.0403 ↗
39. 10.1021/jp075248q10.1021/jp075248q ↗
40. 10.1021/acs.chemrev.7b0061710.1021/acs.chemrev.7b00617 ↗
41. 10.1080/0026897700010017110.1080/00268977000100171 ↗
42. 10.1021/j100229a01010.1021/j100229a010 ↗
43. 10.1021/ja010986s10.1021/ja010986s ↗
44. 10.1021/acs.accounts.8b0017410.1021/acs.accounts.8b00174 ↗
45. 10.1021/acs.jpcc.5b0353010.1021/acs.jpcc.5b03530 ↗
46. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09; Gaussian, Inc.: Wallingford, CT, 2009.
47. 10.1021/ct200930x10.1021/ct200930x ↗
48. 10.1038/s41597-020-00634-810.1038/s41597-020-00634-8 ↗
49. 10.1021/ar700111a10.1021/ar700111a ↗
50. 10.1002/wcms.132710.1002/wcms.1327 ↗
51. 10.1002/jcc.2288510.1002/jcc.22885 ↗