journal article·2024-11

Reliability of DFT and multiscale modelling for prediction of emission properties of blue TADF luminophores

N.O. Dubinets, D.I. Dominskiy, N.V. Tukachev, A. Yu. Sosorev

Optical Materials· Volume 157
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Abstract

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OpenAlex topics: Organic Light-Emitting Diodes Research · Luminescence and Fluorescent Materials · Organic Electronics and Photovoltaics

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References (85)

Show source-provided references
1. Recent advances in high performance blue organic light-emitting diodes based on fluorescence emitters10.1039/C9TC06441A ↗
2. Principles of phosphorescent organic light emitting devices10.1039/C3CP53806K ↗
3. Phosphorescent organic light-emitting devices: iridium based emitter materials – an overview10.1016/j.ccr.2023.215100 ↗
4. The blue problem: OLED stability and degradation mechanisms10.1021/acs.jpclett.3c03317 ↗
5. Purely organic thermally activated delayed fluorescence materials for organic light-emitting diodes10.1002/adma.201605444 ↗
6. Recent advances in thermally activated delayed fluorescent polymer—molecular designing strategies10.3389/fchem.2020.00725 ↗
7. Thermally-activated delayed fluorescence for light-emitting devices10.1246/cl.200915 ↗
8. Arjona-Esteban · 2018 · 543
9. Degradation mechanisms and lifetime extending strategy of phosphorescent and thermally activated delayed-fluorescence organic light-emitting diodes10.1016/j.mattod.2023.06.016 ↗
10. Conceptual and computational DFT in the study of aromaticity10.1021/cr9903205 ↗
11. Choosing a functional for computing absorption and fluorescence band shapes with TD-DFT10.1021/ct4000795 ↗
12. TD-DFT benchmarks: a review10.1002/qua.24438 ↗
13. Modeling of organic light emitting diodes: from molecular to device properties10.1002/adfm.201403004 ↗
14. Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: an overview10.1016/j.corsci.2015.01.037 ↗
15. Nicotinonitrile centered luminescent polymeric materials: structural, optical, electrochemical, and theoretical investigations10.1002/pen.25493 ↗
16. New cyanopyridine based conjugated polymers carrying auxiliary electron donors: from molecular design to blue emissive PLEDs10.1016/j.dyepig.2019.108046 ↗
17. A computational approach for screening carbazole based organic dyes as potential photosensitizers for DSSCs application10.1016/j.rechem.2023.101000 ↗
18. Deciphering intramolecular charge transfer in fluoranthene derivatives10.1039/D4TC01405G ↗
19. Management of triplet excitons transition: fine regulation of Förster and dexter energy transfer simultaneously10.1038/s41377-023-01366-1 ↗
20. Ultrapure blue thermally activated delayed fluorescence molecules: efficient HOMO–LUMO separation by the multiple resonance effect10.1002/adma.201505491 ↗
21. Organoboron-based multiple-resonance emitters: synthesis, structure–property correlations, and prospects10.1039/D3CS00837A ↗
22. Excited state intramolecular proton transfer dynamics for triplet harvesting in organic molecules10.1021/acs.jpca.9b00813 ↗
23. Effect of number of donor–acceptor repeat units and macrocyclic configuration on excited state properties in TADF emitters: a multiscale theoretical study10.1016/j.comptc.2023.114414 ↗
24. Multiscale molecular modelling: from electronic structure to dynamics of nanosystems and beyond10.1039/D1CP05928A ↗
25. Multiscale modeling of surface enhanced fluorescence10.1039/D4NA00080C ↗
26. High triplet energy host materials for blue TADF OLEDs—a tool box approach10.3389/fchem.2020.00657 ↗
27. Highly efficient blue electroluminescence based on thermally activated delayed fluorescence10.1038/nmat4154 ↗
28. Operational lifetimes of organic light-emitting diodes dominated by Förster resonance energy transfer10.1038/s41598-017-02033-3 ↗
29. A blue thermally activated delayed fluorescence emitter developed by appending a fluorene moiety to a carbazole donor with meta-linkage for high-efficiency OLEDs10.1039/C7QM00605E ↗
30. Turn on of sky-blue thermally activated delayed fluorescence and circularly polarized luminescence (CPL) via increased torsion by a bulky carbazolophane donor10.1039/C9SC01821B ↗
31. Simultaneous and significant improvements in efficiency and stability of deep-blue organic light emitting diodes through friedel-crafts arylmethylation of a fluorophore10.1002/cptc.201900268 ↗
32. Electron-withdrawing bulky group substituted carbazoles for blue TADF emitters: simultaneous improvement of blue color purity and RISC rate constants10.1016/j.dyepig.2022.110329 ↗
33. Controlling singlet–triplet energy splitting for deep-blue thermally activated delayed fluorescence emitters10.1002/anie.201609459 ↗
34. Effects of electron affinity and steric hindrance of the trifluoromethyl group on the π-bridge in designing blue thermally activated delayed fluorescence emitters10.1002/chem.202000926 ↗
35. Blue thermally activated delayed fluorescent emitters having a bicarbazole donor moiety10.1039/C6RA13240E ↗
36. Simultaneous improvement of emission color, singlet–triplet energy gap, and quantum efficiency of blue thermally activated delayed fluorescent emitters using a 1-carbazolylcarbazole based donor10.1039/C6CC04516B ↗
37. The role of fluorine-substitution on the π-bridge in constructing effective thermally activated delayed fluorescence molecules10.1039/C8TC01158C ↗
38. High-efficiency, long-lifetime deep-blue organic light-emitting diodes10.1038/s41566-021-00763-5 ↗
39. Highly efficient thermally activated delayed fluorescence emitter developed by replacing carbazole with 1,3,6,8-tetramethyl-carbazole10.3389/fchem.2019.00017 ↗
40. 15H-Diindolo[2,3-b:1′,2′,3′-lm]carbazole: a novel rigid donor for highly efficient thermally activated delayed fluorescence emitters10.1039/C9TC02195G ↗
41. Dibenzofuran/dibenzothiophene as the secondary electron-donors for highly efficient blue thermally activated delayed fluorescence emitters10.1039/C9TC00419J ↗
42. Molecular design of deep blue thermally activated delayed fluorescence materials employing a homoconjugative triptycene scaffold and dihedral angle tuning10.1021/acs.chemmater.7b03490 ↗
43. Integrating asymmetric O−B−N unit in multi-resonance thermally activated delayed fluorescence emitters towards high-performance deep-blue organic light-emitting diodes10.1002/anie.202218947 ↗
44. Stable blue thermally activated delayed fluorescent organic light-emitting diodes with three times longer lifetime than phosphorescent organic light-emitting diodes10.1002/adma.201500267 ↗
45. Design strategy for 25% external quantum efficiency in green and blue thermally activated delayed fluorescent devices10.1002/adma.201502053 ↗
46. Bis(diphenyltriazine) as a new acceptor of efficient thermally activated delayed fluorescent emitters10.1016/j.dyepig.2017.12.048 ↗
47. Structurally controlled singlet-triplet splitting for blue star-shaped thermally activated delayed fluorescence emitters incorporating the tricarbazoles-triazine motifs10.1016/j.orgel.2020.105783 ↗
48. Dipolar and quadrupolar luminophores based on 1,8-Dimethylcarbazole−Triazine conjugates for high-efficiency blue thermally activated delayed fluorescence OLEDs10.1002/cptc.201900186 ↗
49. Solution processed deep blue thermally activated delayed fluorescent emitters using a solubility enhancing acceptor10.1016/j.orgel.2020.105716 ↗
50. Fine tuning of excited states by trifluoromethylphenyl for blue-shifted color and enhanced EQEs in thermally activated delayed fluorescence emitters10.1016/j.dyepig.2024.112233 ↗
51. Triazolotriazine-based thermally activated delayed fluorescence materials for highly efficient fluorescent organic light-emitting diodes (TSF-OLEDs)10.1016/j.scib.2020.08.023 ↗
52. Carbazole/triazine based host materials for high-performance green PhOLEDs10.1016/j.dyepig.2022.110086 ↗
53. Acceleration of reverse intersystem crossing in multi-resonance TADF emitter10.1016/j.chempr.2024.01.018 ↗
54. Novel distorted donor-acceptor type deep blue fluorescent emitter for high efficiency in non-doped blue and cool white organic light-emitting diodes10.1016/j.dyepig.2017.03.034 ↗
55. Multifunctional applications of triazine/carbazole hybrid thermally activated delayed fluorescence emitters in organic light emitting diodes10.1039/C9TC03808F ↗
56. Recent progress in thermally activated delayed fluorescence emitters for nondoped organic light-emitting diodes10.1039/D1SC07180G ↗
57. Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment10.1002/qua.26071 ↗
58. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields10.1021/j100096a001 ↗
59. Fully optimized contracted Gaussian basis sets for atoms Li to Kr10.1063/1.463096 ↗
60. Effect of the damping function in dispersion corrected density functional theory10.1002/jcc.21759 ↗
61. A new mixing of Hartree–Fock and local density‐functional theories10.1063/1.464304 ↗
62. Toward reliable density functional methods without adjustable parameters: the PBE0 model10.1063/1.478522 ↗
63. A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)10.1016/j.cplett.2004.06.011 ↗
64. Systematic optimization of long-range corrected hybrid density functionals10.1063/1.2834918 ↗
65. Semiempirical hybrid density functional with perturbative second-order correlation10.1063/1.2148954 ↗
66. Time-dependent long-range-corrected double-hybrid density functionals with spin-component and spin-opposite scaling: a comprehensive analysis of singlet–singlet and singlet–triplet excitation energies10.1021/acs.jctc.1c00535 ↗
67. CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules10.1002/jcc.24829 ↗
68. GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers10.1016/j.softx.2015.06.001 ↗
69. Chapter 3 hybrid methods: ONIOM(QM:MM) and QM/MM10.1016/S1574-1400(06)02003-2 ↗
70. The ORCA program system10.1002/wcms.81 ↗
71. Software update: the ORCA program system, version 4.010.1002/wcms.1327 ↗
72. Pyefp: automatic decomposition of the complex molecular systems into rigid polarizable fragments10.1002/jcc.25149 ↗
73. Effective fragment potential method for H-bonding: how to obtain parameters for nonrigid fragments10.1021/acs.jpca.7b01701 ↗
74. Failure of time-dependent density functional theory for long-range charge-transfer excited states: the Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene complexes10.1021/ja039556n ↗
75. Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory10.1063/1.2197829 ↗
76. Reliable prediction with tuned range-separated functionals of the singlet–triplet gap in organic emitters for thermally activated delayed fluorescence10.1021/acs.jctc.5b00431 ↗
77. A method for reducing the singlet–triplet energy gaps of TADF materials for improving the blue OLED efficiency10.1021/acsami.6b10678 ↗
78. Understanding the fluorescence of TADF light-emitting dyes10.1021/acs.jpca.6b06680 ↗
79. Highly efficient thermally activated delayed fluorescence from an excited-state intramolecular proton transfer system10.1021/acscentsci.7b00183 ↗
80. Conjugation-induced thermally activated delayed fluorescence (TADF): from conventional non-TADF units to TADF-active polymers10.1002/adfm.201605051 ↗
81. Thermally activated delayed fluorescence (TADF) path toward efficient electroluminescence in purely organic materials: molecular level insight10.1021/acs.accounts.8b00174 ↗
82. Sky-blue organic light emitting diode with 37% external quantum efficiency using thermally activated delayed fluorescence from spiroacridine-triazine hybrid10.1002/adma.201601675 ↗
83. Multi-carbazole encapsulation as a simple strategy for the construction of solution-processed, non-doped thermally activated delayed fluorescence emitters10.1039/C6TC00418K ↗
84. Realizing highly efficient solution-processed homojunction-like sky-blue OLEDs by using thermally activated delayed fluorescent emitters featuring an aggregation-induced emission property10.1021/acs.jpclett.8b00344 ↗
85. Tri-spiral donor for high efficiency and versatile blue thermally activated delayed fluorescence materials10.1002/anie.201904272 ↗