Simulation of Low-Lying Singlet and Triplet Excited States of Multiple-Resonance-Type Thermally Activated Delayed Fluorescence Emitters by Delta Self-Consistent Field (ΔSCF) Method

2021 ◽  
Author(s):  
Wataru Sotoyama
Keyword(s):  
Excited States ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Multiple Resonance ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Triplet Excited States

scholarly journals Exploiting trifluoromethyl substituents for tuning orbital character of singlet and triplet states to increase the rate of thermally activated delayed fluorescence

2020 ◽  
Vol 4 (12) ◽  
pp. 3602-3615 ◽  
Author(s):  
Jonathan S. Ward ◽  
Andrew Danos ◽  
Patrycja Stachelek ◽  
Mark A. Fox ◽  
Andrei S. Batsanov ◽  
...  
Keyword(s):  
Excited States ◽  
Organic Molecules ◽  
Delayed Fluorescence ◽  
Triplet States ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Conjugated Organic Molecules ◽  
Singlet And Triplet States ◽  
Triplet Excited States ◽  
Orbital Character

This work shows that trifluoromethyl (CF3) substituents can be used to increase the rate of thermally activated delayed fluorescence (TADF) in conjugated organic molecules by tuning the excitonic character of the singlet and triplet excited states.

scholarly journals The Role of Local Triplet Excited States and D-A Relative Orientation in Thermally Activated Delayed Fluorescence: Photophysics and Devices

2016 ◽  
Vol 3 (12) ◽  
pp. 1600080 ◽  
Author(s):  
Fernando B. Dias ◽  
Jose Santos ◽  
David R. Graves ◽  
Przemyslaw Data ◽  
Roberto S. Nobuyasu ◽  
...  
Keyword(s):  
Excited States ◽  
Delayed Fluorescence ◽  
Relative Orientation ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Triplet Excited States

Solvent Dependence of Structural Dynamics and Spin-flip Processes in 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (ortho-3CzBN)

2020 ◽  
Author(s):  
Masaki Saigo ◽  
Kiyoshi Miyata ◽  
Hajime Nakanotani ◽  
Chihaya Adachi ◽  
Ken Onda
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Structural Changes ◽  
Photophysical Properties ◽  
Delayed Fluorescence ◽  
Time Resolved ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Solvent Dependence ◽  
Acetonitrile Solutions

We have investigated the solvent-dependence of structural changes along with intersystem crossing of a thermally activated delayed fluorescence (TADF) molecule, 3,4,5-tri(9H-carbazole-9-yl)benzonitrile (o-3CzBN), in toluene, tetrahydrofuran, and acetonitrile solutions using time-resolved infrared (TR-IR) spectroscopy and DFT calculations. We found that the geometries of the S1 and T1 states are very similar in all solvents though the photophysical properties mostly depend on the solvent. In addition, the time-dependent DFT calculations based on these geometries suggested that the thermally activated delayed fluorescence process of o-3CzBN is governed more by the higher-lying excited states than by the structural changes in the excited states.<br>

Multiple Resonance Effect-Induced Sky-Blue Thermally Activated Delayed Fluorescence with a Narrow Emission Band

2019 ◽  
Vol 21 (23) ◽  
pp. 9311-9314 ◽  
Author(s):  
Susumu Oda ◽  
Bungo Kawakami ◽  
Ryosuke Kawasumi ◽  
Ryota Okita ◽  
Takuji Hatakeyama
Keyword(s):  
Emission Band ◽  
Resonance Effect ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Multiple Resonance ◽  
Narrow Emission
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