Benzimidazobenzothiazole-based highly-efficient thermally activated delayed fluorescence emitters for organic light-emitting diodes: A quantum-chemical TD-DFT study

2018 ◽  
Vol 192 ◽  
pp. 297-303 ◽  
Author(s):  
Qiuling Zhu ◽  
Keke Wen ◽  
Songyan Feng ◽  
Xugeng Guo ◽  
Jinglai Zhang
Keyword(s):  
Quantum Chemical ◽  
Light Emitting Diodes ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Dft Study ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Organic Light ◽  
Td Dft

Noble Dibenzothiophene-Based Bipolar Hosts for Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence

2020 ◽  
Vol 20 (11) ◽  
pp. 7191-7195
Author(s):  
JaMin Lee ◽  
Sae Won Lee ◽  
Young Sik Kim
Keyword(s):  
Dft Calculations ◽  
Light Emitting Diodes ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Organic Light ◽  
Host Materials ◽  
Td Dft

Novel thermally activated delayed fluorescence (TADF) host materials for blue electrophosphores-cence were designed by combining the electron acceptor dibenzothiophene (DBT) unit and the electron donor acridine derivatives into a single molecular unit by density functional theory (DFT). Depending on the optimal charge transfer, DFT and time-dependent DFT (TD-DFT) calculations for the ground state were performed to obtain the energy of the singlet (S1) and triplet (T1) excited states of the TADF material for Hartree-Fock percentage of TD-DFT. The sufficiently large separation between the HOMO and LUMO resulted in a small difference in energy (ΔEST) between the S1 and T1 states using DFT and TD-DFT calculations. The host molecules retained high triplet energy and showed great potential for use in blue organic light-emitting diodes (OLED). The results showed that these molecules are a good TADF host materials because they have a low barrier to hole and electron injection with a balanced charge transporting property for both holes and electrons, and a small ΔEST.

Designing Noble Benzimidazole-Based Bipolar Hosts for Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence Materials

2020 ◽  
Vol 20 (11) ◽  
pp. 7196-7200
Author(s):  
Ja Min Lee ◽  
Sae Won Lee ◽  
Young Sik Kim
Keyword(s):  
Dft Calculations ◽  
Molecular Orbital ◽  
Light Emitting Diodes ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Organic Light ◽  
Td Dft

We designed a novel thermally activated delayed fluorescence (TADF) host molecules for blue elec-trophosphorescence by combining the electron acceptor benzimidazole (BI) unit and the electron donor acridine derivatives into a single molecular unit based on density functional theory (DFT). We obtained the energies of the first singlet (S1) and the first triplet (T1) excited states of the TADF materials by performing DFT and time-dependent DFT (TD-DFT) calculations on the ground state using dependence on charge transfer amounts for the optimal Hartree–Fock percentage in the exchange-correlation of TD-DFT. The DFT and TD-DFT calculations showed that the large separation between the highest occupied molecular orbital and the lowest unoccupied molecular orbital caused a small difference in energy (ΔEST) between the S1 and T1 states. The host molecules retained a high triplet energy and demonstrated a great potential for use in blue phosphorescent organic light-emitting diodes. The results showed that these molecules are promising host materials for TADF OLEDs because they have a low barrier to hole and electron injection, a balanced charge transport for both holes and electrons, and a small ΔEST.

Lowest unoccupied molecular orbital managing function of CN-substituted dibenzofuran in high triplet energy hosts for blue thermally-activated delayed fluorescent organic light-emitting diodes

2021 ◽  
Author(s):  
Sung Yong Byun ◽  
Kyung Hyung Lee ◽  
Jun Yeob Lee
Keyword(s):  
Molecular Orbital ◽  
Light Emitting Diodes ◽  
Delayed Fluorescence ◽  
Organic Light Emitting Diodes ◽  
Triplet Energy ◽  
Thermally Activated Delayed Fluorescence ◽  
Light Emitting ◽  
Thermally Activated ◽  
Organic Light ◽  
Lowest Unoccupied Molecular Orbital

The effect of lowest unoccupied molecular orbital (LUMO) management of high triplet energy electron transport type hosts on the device performance of blue thermally-activated delayed fluorescence (TADF) organic light-emitting diodes...

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