Realization of highly efficient organic emitting diodes using thermally activated delayed fluorescence (TADF) materials with fast reverse intersystem crossing

Zhao, Song; Yang, Tingting; Xu, Huixia; Wang, Feng; Peng, Yali; Du, Yuqin; Chen, Kang; Miao, Yanqin; Wang, Hua

doi:10.1039/d4tc00311j

J. Mater. Chem. C

2024

DOI: 10.1039/d4tc00311j

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Realization of highly efficient organic emitting diodes using thermally activated delayed fluorescence (TADF) materials with fast reverse intersystem crossing

Song Zhao,

Tingting Yang,

Huixia Xu

et al.

Abstract: Three TADF emitters with hydrogen bonds are designed and synthesized. The rate constant of reverse intersystem crossing is enhanced. The external quantum efficiency reaches 25.1% with blue emission peaks at 480 nm.

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Exploring the Impact of Carbazole Position on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence Properties in Phthalimide–Carbazole Conjugates: A Density-Functional Theory Study

Panaha,

Saini,

Thomas

2024

J. Phys. Chem. C

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Aromatic imide-based thermally activated delayed fluorescence (TADF) emitters have become increasingly popular due to their unique properties such as rigid structures, pronounced thermal stability, strong electron-withdrawing ability, and exceptional photoluminescence characteristics. In this work, the phthalimide unit is integrated with the carbazole donor in different molecular designs (D-π-A, π-A-D, π-A-D 2 , and D-π-A-D) and their TADF and room-temperature phosphorescence (RTP) properties are theoretically investigated. Descriptors such as the energy gap between singlet and triplet excited states (ΔE ST ), spin orbit coupling (SOC), charge transfer (CT) indices, and rate constants of excited state processes were analyzed to study the nature of the excited state. The D-π-A and D-π-A-D molecules possess small ΔE ST , CT-dominated S 1 and T 1 states, relatively low SOC values, and high radiative and reverse intersystem crossing (RISC) rates, while the π-A-D and π-A-D 2 molecules with direct substitution of carbazole on phthalimide core showed large ΔE ST , CT-dominated S 1 state, hybridized and local charge transfer T 1 state, large SOC, high intersystem crossing, and low RISC rates. Careful analysis of energy-level diagram and hole−electron distribution revealed the role of the closely lying T 2 state with the S 1 state in fast upconversion of triplet excitons through a multichannel RISC process in π-A-D 2 -and D-π-A-D-based molecules. Overall, the D-π-A and D-π-A-D molecules possess parameters indicative of TADF emission, and the π-A-D and π-A-D 2 molecules inherit parameters facilitating RTP emission. Additionally, the π-A-D 2 molecules can display TADF emission; on the contrary, the π-A-D molecules display poor TADF propensity.

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Exploring the Impact of Carbazole Position on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence Properties in Phthalimide–Carbazole Conjugates: A Density-Functional Theory Study

Panaha,

Saini,

Thomas

2024

J. Phys. Chem. C

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Theoretical elucidation of the effect of the linkage and orientation of carbazole and naphthalenediimide on the TADF and RTP propensities

Saini,

Gouthaman,

Justin Thomas

2025

Phys. Chem. Chem. Phys.

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Realization of highly efficient organic emitting diodes using thermally activated delayed fluorescence (TADF) materials with fast reverse intersystem crossing

Abstract: Three TADF emitters with hydrogen bonds are designed and synthesized. The rate constant of reverse intersystem crossing is enhanced. The external quantum efficiency reaches 25.1% with blue emission peaks at 480 nm.

Cited by 2 publications

References 34 publications

Exploring the Impact of Carbazole Position on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence Properties in Phthalimide–Carbazole Conjugates: A Density-Functional Theory Study

Exploring the Impact of Carbazole Position on Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence Properties in Phthalimide–Carbazole Conjugates: A Density-Functional Theory Study

Theoretical elucidation of the effect of the linkage and orientation of carbazole and naphthalenediimide on the TADF and RTP propensities

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