» Articles » PMID: 38638236

Efficient Red Thermally Activated Delayed Fluorescence Emitters Achieved Through Precise Control of Excited State Energy Levels

Overview
Journal Chem Sci
Specialty Chemistry
Date 2024 Apr 19
PMID 38638236
Authors
Affiliations
Soon will be listed here.
Abstract

The variety of highly efficient red/near-infrared (NIR) materials with thermally activated delayed fluorescence (TADF) feature is extremely limited so far, and it is necessary to expand the candidate pool of excellent red/deep-red emitters. However, how to control the energy level alignment of the CT (singlet charge transfer) state and the LE (triplet local excitation) state to improve the emission efficiency of materials remains a challenge. Herein, based on our previously reported green fluorescent material 67dTPA-FQ, three new donor-acceptor type TADF materials (TQ-oMeOTPA, TsQ-oMeOTPA and SQ-oMeOTPA) were designed by introducing 4,4'-dimethoxy triphenylamine (MeOTPA) as the donor, and introduced S atoms on the acceptors to enhance the spin-orbit coupling (SOC) and CT effects. The theoretical calculations showed that the newly introduced MeOTPA and S atom successfully enhanced the CT effect of the materials, not only shifting the luminescence peak to the deep red region but also effectively adjusting the energy level alignment of the excited state, accelerating the reverse intersystem crossing process. Finally, the organic light-emitting diodes based on SQ-oMeOTPA exhibit an external quantum efficiency of 19.1%, with an emission peak at 619 nm. This work not only expands the candidate inventory of red TADF materials, but also proves the feasibility of designing emitters by adjusting the excited state energy levels, greatly broadening the diversity of TADF emitters in design, and providing a powerful means for rapidly screening efficient emitters in the future.

References
1.
Lee , Yang , PARR . Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B Condens Matter. 1988; 37(2):785-789. DOI: 10.1103/physrevb.37.785. View

2.
Zhang Q, Kuwabara H, Potscavage Jr W, Huang S, Hatae Y, Shibata T . Anthraquinone-based intramolecular charge-transfer compounds: computational molecular design, thermally activated delayed fluorescence, and highly efficient red electroluminescence. J Am Chem Soc. 2014; 136(52):18070-81. DOI: 10.1021/ja510144h. View

3.
Tang M, Chan M, Yam V . Molecular Design of Luminescent Gold(III) Emitters as Thermally Evaporable and Solution-Processable Organic Light-Emitting Device (OLED) Materials. Chem Rev. 2021; 121(13):7249-7279. DOI: 10.1021/acs.chemrev.0c00936. View

4.
Lu T, Chen F . Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem. 2011; 33(5):580-92. DOI: 10.1002/jcc.22885. View

5.
Balijapalli U, Lee Y, Karunathilaka B, Tumen-Ulzii G, Auffray M, Tsuchiya Y . Tetrabenzo[a,c]phenazine Backbone for Highly Efficient Orange-Red Thermally Activated Delayed Fluorescence with Completely Horizontal Molecular Orientation. Angew Chem Int Ed Engl. 2021; 60(35):19364-19373. DOI: 10.1002/anie.202106570. View