Citation: Shunyu Wang, Yanan Zhu, Yang Zhao, Wanli Nie, Hong Meng. Steric effects and electronic manipulation of multiple donors on S₀/S₁ transition of D_n-A emitters[J]. Chinese Chemical Letters, ;2025, 36(4): 110555. doi: 10.1016/j.cclet.2024.110555 shu

Steric effects and electronic manipulation of multiple donors on S₀/S₁ transition of D_n-A emitters

Shunyu Wang ^a ,
Yanan Zhu ^{b, *,} ,
Yang Zhao ^b ,
Wanli Nie ^b ,
Hong Meng ^{a, b}

a.
School of Advanced Materials, Peking University Shenzhen Graduate School, Shenzhen 518055, China
b.
Faculty of Materials Science, Shenzhen MSU-BIT University, Shenzhen 518172, China

zhuyn@smbu.edu.cn

Received Date: 1 August 2024
Revised Date: 10 October 2024
Accepted Date: 15 October 2024
Available Online: 16 October 2024

Figures(4)

Multiple donor-acceptor (D-A) combinations represent a promising category of thermally activated delayed fluorescence (TADF) materials, offering potential for superior efficiency and stability. However, current systems are predominantly composed of limited donor groups, primarily carbazole-based derivatives. In this work, we developed a series of D-A type materials incorporating helical π-expanded carbazole (CzNaph) and 7H-dinaphtho[1,8-bc:1′,8′-ef]azepine (AzNaph), alongside traditional carbazole, ranging from mono- to tetra-substituted configurations (D_n-A). Through systematic investigation of geometric and electronic structures, the number and positioning of multiple donors are confirmed with significant manipulations on charge transfer characteristics and the S₁ state via steric effects. Density functional theory (DFT) calculations reveal that varying the number of π-extended donors within the acceptor framework produces emission colors from ultraviolet to red, providing a diverse range of emitters. Furthermore, the reduced reorganization energy of S₁ observed in tetra-substituted Cz and CzNaph, as well as MonoAzN, indicates lower structural relaxation, highlighting these materials' potential as stable luminescent candidates. This study underscores the importance of diverse composing units in achieving efficient and stable TADF emitters with multiple and hetero-donor configurations.
- Thermally activated delayed fluorescence,
- Donor-acceptor emitters,
- Structural relaxation,
- Stability,
- Steric hindrance,
- Reorganization energy
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沈阳化工大学材料科学与工程学院沈阳 110142

Steric effects and electronic manipulation of multiple donors on S0/S1 transition of Dn-A emitters

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通讯作者: 陈斌, bchen63@163.com

Steric effects and electronic manipulation of multiple donors on S₀/S₁ transition of D_n-A emitters