Theoretical insights into molecular design of hot-exciton based thermally activated delayed fluorescence molecules

Jacob, Jesni M.; Ravva, Mahesh Kumar

doi:10.1039/d2ma00039c

Cited by 15 publications

(9 citation statements)

References 91 publications

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“…We also combined VMD software to draw the root-mean-square difference (RMSD) map between the S 0 and S 1 geometries of the studied molecules. Finally, the SOC constants were calculated with the Tamm–Dancoff approximation (TDA)-DFT method under the PBE0 functional at the T 1 structure − in the OCRA software . On the one hand, the TDA-DFT method could rectify the underestimation of charge transfer transition energy of the triplet excited states in the TD-DFT method.…”

Section: Computation Detailsmentioning

confidence: 99%

Theoretical Study and Design for Thermally Activated Delayed Fluorescence Emitters with Through-Space Charge Transfer from an Acridine Derivative Donor to an O-Bridged Triphenylboron Boroxy Acceptor

Pei,

Tang,

Liu

et al. 2024

Inorg. Chem.

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The through-space charge transfer thermally activated delayed fluorescence (TSCT-TADF) properties of a series of molecules were characterized and tested theoretically by density functional theory and timedependent density functional theory. By analyzing the weak interaction of the molecules at the ground state and calculating the transition contribution ratio of the donor, acceptor, and bridge in the excited state, we verified the through-space charge transfer characteristic of these molecules. We designed new molecules on the basis of the reported molecules (non-TADF molecule 1 and TADF molecule 2) to improve the performance. Smaller singlet− triplet energy gaps and larger spin−orbit coupling were obtained in the designed molecules, which is beneficial to obtain higher intersystem crossing and reverse intersystem crossing rates (k RISC ). In addition, we calculated the radiation rate and the singlet−triplet reorganization energy, which is used to characterize the nonradiation rate. The comprehensive evaluation of both radiative and nonradiative processes shows that molecules 4 and 6 have the potential to be highly efficient TSCT-TADF materials.

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Section: Computation Detailsmentioning

confidence: 99%

Theoretical Study and Design for Thermally Activated Delayed Fluorescence Emitters with Through-Space Charge Transfer from an Acridine Derivative Donor to an O-Bridged Triphenylboron Boroxy Acceptor

Pei,

Tang,

Liu

et al. 2024

Inorg. Chem.

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“…Importantly, TADF molecules can be facilely designed using pure organic donor–acceptor (D–A) and donor–bridge–acceptor (D–b–A) molecular architectures. A large number of D–A and D–b–A type TADF materials with diverse optical properties and molecular structures have been reported based on the abundant donors and acceptors already developed, leading to a significant progress in TADF-related OLED applications. − …”

Section: Introductionmentioning

confidence: 99%

Theoretical Insights into the Optical and Excited State Properties of Donor–Phenyl Bridge–Acceptor Containing Through-Space Charge Transfer Molecules

et al. 2023

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A comparative new strategy to enhance thermally activated delayed fluorescence (TADF) of through-space charge transfer (CT) molecules in organic light-emitting diodes (OLEDs) is investigated. Generally, TADF molecules adopt a twisted donor and acceptor structure to get a sufficiently small ΔE ST and a higher value of the spin−orbit coupling matrix element (SOCME). However, molecules containing donor−phenyl bridge−acceptor (D−p−A) units and featuring π-stacked architectures have intramolecular CT contribution through space and exhibit high TADF efficiency. We have explored the insights into the TADF mechanism in D−p−A molecules using the density functional theory (DFT) and time-dependent DFT methods. The calculated optical absorption and ΔE ST values are found to be in good agreement with available experimental data. Interestingly, we found the origin of the SOCME to be the twisted orientation of the donor and bridge moieties. Also, we predicted similar molecules with enhanced OLED efficiency with different substitutions.

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“…33 This will open up multiple hot-exciton pathways between higher excited S n and T m states. 34 Significant spin-orbit coupling (SOC) between relevant excited states is required to improve the hRISC process. 3,[35][36][37] Another critical condition is that the final emissive state, S 1 , should have a dominant LE character.…”

Section: Introductionmentioning

confidence: 99%

Computational design of efficient near-infrared TADF emitters with hot-exciton characteristics

2023

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Theoretical insights into molecular design of hot-exciton based thermally activated delayed fluorescence molecules

Abstract: Despite the recent breakthroughs on the TADF process, more research is needed to understand its mechanism and develop rational molecular designs for structures with higher efficiencies and quantum yield. Hot...

Cited by 15 publications

References 91 publications

Theoretical Study and Design for Thermally Activated Delayed Fluorescence Emitters with Through-Space Charge Transfer from an Acridine Derivative Donor to an O-Bridged Triphenylboron Boroxy Acceptor

Theoretical Study and Design for Thermally Activated Delayed Fluorescence Emitters with Through-Space Charge Transfer from an Acridine Derivative Donor to an O-Bridged Triphenylboron Boroxy Acceptor

Theoretical Insights into the Optical and Excited State Properties of Donor–Phenyl Bridge–Acceptor Containing Through-Space Charge Transfer Molecules

Computational design of efficient near-infrared TADF emitters with hot-exciton characteristics

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