Theoretical Studies on Excited-State Properties of Au(III) Emitters with Thermally Activated Delayed Fluorescence

2018 ◽  
Vol 122 (48) ◽  
pp. 27608-27619 ◽  
Author(s):  
Yuan-Jun Gao ◽  
Wen-Kai Chen ◽  
Ting-Ting Zhang ◽  
Wei-Hai Fang ◽  
Ganglong Cui
Keyword(s):  
Excited State ◽  
Delayed Fluorescence ◽  
Theoretical Studies ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated

scholarly journals Regioisomeric Effect on the Excited-State Fate Leading to Room-Temperature Phosphorescence or Thermally Activated Delayed Fluorescence in a Dibenzophenazine-Cored Donor–Acceptor–Donor System

2021 ◽  
Author(s):  
Takumi Hosono ◽  
Nicolas Oliveira Decarli ◽  
Paola Zimmermann Crocomo ◽  
Tsuyoshi Goya ◽  
Leonardo Evaristo de Sousa ◽  
...  
Keyword(s):  
Excited State ◽  
Room Temperature ◽  
Delayed Fluorescence ◽  
Quantum Yields ◽  
Room Temperature Phosphorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Donor Acceptor ◽  
Emission Behavior

Exploring design principle for switching thermally activated dealyed fluorescecne (TADF) and room temperature phosphorescence (RTP) is a fundamentally imporant research in developing triplet-mediated photofunctional organic materials. Herein systematic studies on the regioisomeric and substituents effects in a twisted donor–acceptor–donor (D–A–D) scaffold (A = dibenzo[a,j]phenazine; D = dihydrophenazasiline) on the fate of the excited state have been performed. The study revealed that the regiosiomerism clearly affects the emission behavior of the D–A–D compounds. Distinct difference in TADF, dual TADF & RTP, and dual RTP were observed, depending on the host used. Furthermore, OLED organic light-emitting diodes (OLEDs) fabricated with the developed emitters achieved high external quantum yields for RTP-based OLEDS up to 7.4%.

Thermally activated delayed fluorescence materials as organic photosensitizers

2021 ◽  
Vol 57 (82) ◽  
pp. 10675-10688
Author(s):  
Alexander M. Polgar ◽  
Zachary M. Hudson
Keyword(s):  
Excited State ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
State Behaviour

The use of thermally activated delayed fluorescence molecules as photosensitizers is covered with emphasis on strategies employed to control their excited state behaviour to suit a particular application.

scholarly journals Hinged and Wide: A New P^P Ligand for Emissive [Cu(P^P)(N^N)][PF6] Complexes

Molecules ◽  
2019 ◽  
Vol 24 (21) ◽  
pp. 3934 ◽  
Author(s):  
Sarah Keller ◽  
Matthias Bantle ◽  
Alessandro Prescimone ◽  
Edwin C. Constable ◽  
Catherine E. Housecroft
Keyword(s):  
Mass Spectrometry ◽  
Excited State ◽  
Quantum Yield ◽  
Delayed Fluorescence ◽  
Ionization Mass ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Single Crystal Structures ◽  
Photoluminescence Quantum Yield ◽  
Deaerated Solution

Heteroleptic [Cu(BIPHEP)(N^N)][PF6] complexes (BIPHEP = 1,1′-biphenyl-2,2′-diylbis(diphenylphosphane)), in which N^N is 2,2′-bipyridine (bpy), 6-methyl-2,2′-bipyridine (6-Mebpy), 6-ethyl-2,2′-bipyridine (6-Etbpy), or 5,5′-dimethyl-2,2′-bipyridine (5,5′-Me2bpy), have been synthesized and characterized using multinuclear NMR spectroscopies and electrospray ionization mass spectrometry. The single crystal structures of [Cu(BIPHEP)(bpy)][PF6]∙CH2Cl2, [Cu(BIPHEP)(5,5′-Me2bpy)][PF6]∙CH2Cl2, [Cu(BIPHEP)(6-Mebpy)][PF6]∙Et2O∙0.5H2O and [Cu(BIPHEP)(6-Etbpy)][PF6] confirm distorted tetrahedral {Cu(P^P)(N^N)} coordination environments. Each compound shows a quasi-reversible Cu+/Cu2+ process. In deaerated solution, the compounds are weak emitters. Powdered samples are yellow emitters (λemmax in the range 558–583 nm) and [Cu(BIPHEP)(5,5′-Me2bpy)][PF6] exhibits the highest photoluminescence quantum yield (PLQY = 14%). On cooling to 77 K (frozen 2-methyloxolane), the emission maxima are red-shifted and the excited state lifetimes increase from τ1/2 < 8 μs, to τ1/2 values of up to 53 μs, consistent with the compounds with N^N = 6-Mebpy, 6-Etbpy and 5,5′-Me2bpy exhibiting thermally activated delayed fluorescence (TADF).

Theoretical perspective for luminescent mechanism of thermally activated delayed fluorescence emitter with excited-state intramolecular proton transfer

2020 ◽  
Vol 8 (1) ◽  
pp. 98-108 ◽  
Author(s):  
Guanyu Jiang ◽  
Feiyan Li ◽  
Jianzhong Fan ◽  
Yuzhi Song ◽  
Chuan-Kui Wang ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Solid Phase ◽  
Theoretical Perspective ◽  
Intramolecular Proton Transfer ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Luminescent Mechanism

Excited-state intramolecular proton transfer (ESIPT) and thermally activated delayed fluorescence (TADF) mechanisms in solid phase is revealed theoretically.

Excited state properties of non-doped thermally activated delayed fluorescence emitters with aggregation-induced emission: a QM/MM study

2017 ◽  
Vol 5 (33) ◽  
pp. 8390-8399 ◽  
Author(s):  
Jianzhong Fan ◽  
Lili Lin ◽  
Chuan-Kui Wang
Keyword(s):  
Excited State ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Aggregation Induced Emission ◽  
Thermally Activated

Investigation about the excited state properties to reveal the AIE and TADF mechanisms using a QM/MM method.

scholarly journals Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet States and Appreciable Fluorescence Rates

2020 ◽  
Author(s):  
Robert Pollice ◽  
Pascal Friederich ◽  
Cyrille Lavigne ◽  
Gabriel dos Passos Gomes ◽  
Alan Aspuru-Guzik
Keyword(s):  
Excited State ◽  
Energy Difference ◽  
Delayed Fluorescence ◽  
Triplet States ◽  
Electron Hole ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Singlet And Triplet States

One of the recent proposals for the design of state-of-the-art emissive materials for organic light emitting diodes (OLEDs) is the principle of thermally activated delayed fluorescence (TADF). The underlying idea is to enable facile thermal upconversion of excited state triplets, which are generated upon electron-hole recombination, to excited state singlets by minimizing the corresponding energy difference resulting in devices with up to 100% internal quantum efficiencies (IQEs). Ideal emissive materials potentially surpassing TADF emitters should have both negative singlet-triplet gaps and appreciable fluorescence rates to maximize reverse intersystem crossing (rISC) rates from excited triplets to singlets while minimizing ISC rates and triplet state occupation leading to long-term operational stability. However, molecules with negative singlet-triplet gaps are extremely rare and, to the best of our knowledge, not emissive. In this work, based on computational studies, we describe the first molecules with negative singlet-triplet gaps and considerable fluorescence rates and show that they are more common than hypothesized previously.

Theoretical studies on full-color thermally activated delayed fluorescence molecules

2020 ◽  
Vol 8 (17) ◽  
pp. 5839-5846 ◽  
Author(s):  
Lei Liu ◽  
Qi Wei ◽  
Yajuan Cheng ◽  
Huili Ma ◽  
Shiyun Xiong ◽  
...  
Keyword(s):  
Delayed Fluorescence ◽  
Theoretical Studies ◽  
Efficiency Improvement ◽  
Thermally Activated Delayed Fluorescence ◽  
Exciton Dynamics ◽  
Detailed Mechanism ◽  
Thermally Activated ◽  
Full Color

This work provides a detailed mechanism for exciton dynamics in D–π–A–π–D TADF molecules and strategies for further efficiency improvement.

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