scholarly journals Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Qi Gao ◽  
Gavin O. Jones ◽  
Mario Motta ◽  
Michihiko Sugawara ◽  
Hiroshi C. Watanabe ◽  
...  
Keyword(s):  
Excited States ◽  
Excellent Agreement ◽  
Light Emitting Diode ◽  
Delayed Fluorescence ◽  
Basis Sets ◽  
Quantum Equation ◽  
Quantum Simulations ◽  
Quantum Simulators ◽  
Error Mitigation ◽  
Correct Energy

AbstractA quantum chemistry study of the first singlet (S1) and triplet (T1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S1 and T1 (ΔEST) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 4 mHa with respect to exact values. Consequently, excellent agreement could be found between values of ΔEST predicted by quantum simulations and those found in experiments.

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>

Why Triage the Materials with Low Luminescence Quantum Efficiency: The Use of 35Cbz4BzCN as a Universal Host for Organic Light Emitting Diode through Effective Triplet Energy Transfer

2021 ◽  
Author(s):  
Yi-Mei Huang ◽  
Tse-Ying Chen ◽  
Deng-Gao Chen ◽  
Hsuan-Chi Liang ◽  
Cheng-Ham Wu ◽  
...  
Keyword(s):  
Light Emitting Diode ◽  
Delayed Fluorescence ◽  
Triplet Energy ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Organic Light Emitting Diode ◽  
Thermally Activated ◽  
Triplet Energy Transfer ◽  
Triplet Lifetime ◽  
Triplet Excitons

35Cbz4BzCN, a novel universal host with long triplet lifetime, has been developed. The triplet excitons in 35Cbz4BzCN can be effectively harvested by phosphorescence and thermally activated delayed fluorescence emitters. In...

Efficient Basis Sets for Core-Excited States Motivated by Slater’s Rules

2022 ◽  
Author(s):  
Jin Qian ◽  
Ethan Crumlin ◽  
David Prendergast
Keyword(s):  
Excited States ◽  
Atoms In Molecules ◽  
Basis Sets ◽  
Photoemission Spectroscopy ◽  
Atomic Core ◽  
X Ray ◽  
Characterization Technique

X-ray photoemission spectroscopy is a commonly applied characterization technique that probes the local chemistry of atoms in molecules and materials via the photoexcitation of electrons from atomic core orbitals. These...

scholarly journals 2,7(3,6)-Diaryl(arylamino)-substituted Carbazoles as Components of OLEDs: A Review of the Last Decade

Materials ◽  
2021 ◽  
Vol 14 (22) ◽  
pp. 6754
Author(s):  
Gintare Krucaite ◽  
Saulius Grigalevicius
Keyword(s):  
Light Emitting Diode ◽  
Delayed Fluorescence ◽  
Inorganic Materials ◽  
Carrier Injection ◽  
Light Emitting ◽  
Organic Light Emitting Diode ◽  
Host Materials ◽  
Useful Components ◽  
Potential Applications ◽  
Forming Characteristics

Organic light emitting diode (OLED) is a new, promising technology in the field of lighting and display applications due to the advantages offered by its organic electroactive derivatives over inorganic materials. OLEDs have prompted a great deal of investigations within academia as well as in industry because of their potential applications. The electroactive layers of OLEDs can be fabricated from low molecular weight derivatives by vapor deposition or from polymers by spin coating from their solution. Among the low-molar-mass compounds under investigation in this field, carbazole-based materials have been studied at length for their useful chemical and electronic characteristics. The carbazole is an electron-rich heterocyclic compound, whose structure can be easily modified by rather simple reactions in order to obtain 2,7(3,6)-diaryl(arylamino)-substituted carbazoles. The substituted derivatives are widely used for the formation of OLEDs due to their good charge carrier injection and transfer characteristics, electroluminescence, thermally activated delayed fluorescence, improved thermal and morphological stability as well as their thin film forming characteristics. On the other hand, relatively high triplet energies of some substituted carbazole-based compounds make them useful components as host materials even for wide bandgap triplet emitters. The present review focuses on 2,7(3,6)-diaryl(arylamino)-substituted carbazoles, which were described in the last decade and were applied as charge-transporting layers, fluorescent and phosphorescent emitters as well as host materials for OLED devices.

UNUSUAL LASER-INDUCED ABSORPTIONS OF Ca+-FORMALDEHYDE: MOLECULAR ORBITAL INTERACTION

2011 ◽  
Vol 10 (03) ◽  
pp. 349-358 ◽  
Author(s):  
BING JIN ◽  
DONGSHENG WANG ◽  
JIANYONG LIU
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Dipole Interaction ◽  
Basis Sets ◽  
Orbital Interaction ◽  
Spectral Features

We have theoretically studied the photodissociation spectroscopy of Ca +-formaldehyde complex using the TD-B2-PLYP method. The SDD pseudopotential and basis sets for Ca and 6-31++G (2df, 2pd) basis sets for C , H , and O atoms were employed in all calculations. In this way, we have reassigned the photodissociation spectroscopy of this complex. All experimentally observed spectral features can be well explained by our calculation. Besides the charge–dipole interaction, a strong molecule–orbital interaction also exists in the excited states and plays an important role in photoexcitation of the Ca+–CH2O complex.

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