Theoretical studies on phthalimide-based efficient thermally activated delayed fluorescence emitters

被引：11

作者：

Jin, Jun-Ling ^{[1
]}

Ding, Xiang ^{[1
]}

Chen, Yuan-Dao ^{[1
]}

Yang, Ji-Feng ^{[1
]}

Ou, Li-Hui ^{[1
]}

Gao, Ying ^{[2
]}

Wu, Yong ^{[3
]}

机构：

[1] Hunan Univ Arts & Sci, Hunan Prov Key Lab Water Treatment Funct Mat, Hunan Prov Engn Res Ctr Elect Wastewater Reuse Te, Coll Chem & Mat Engn,Prov Cooperat Innovat Ctr Co, Changde 415000, Hunan, Peoples R China

[2] Jilin Engn Normal Univ, Changchun, Jilin, Peoples R China

[3] Northeast Normal Univ, Fac Chem, Changchun 130024, Jilin, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 778卷

基金：

中国国家自然科学基金;

关键词：

Organic light-emitting diodes; Thermally activated delayed fluorescence; Reverse intersystem crossing; Time-dependent density functional theory; LIGHT-EMITTING-DIODES; PHOSPHORESCENCE; MOLECULES;

D O I：

10.1016/j.cplett.2021.138750

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Three thermally activated delayed fluorescence (TADF) emitters integrating N-phenylphthalimide acceptor with different electron-donating units via an ortho-phenyl linker were theoretically designed and investigated. Results indicate the folded structure leads to a spatially well-separated HOMO and LUMO. Singlet-triplet energy gaps (Delta(EST)) are facilely tuned to similar to 0.020 eV for AI-Dps, AI-Pxz and AI-Dmac. The slightly hybridized charge transfer and local-excitation character induced by n -> pi* transition in T1 lead to a remarkably large <S-1 vertical bar H-SOC vertical bar T-1>. Simultaneously maintaining high radiative rate, AI-Pxz and AI-Dmac are expected to be potential efficient TADF emitters.

引用

页数：5

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