Room-temperature phosphorescence luminophores design with enhanced spin-orbit coupling through heavy atom effect

被引：8

作者：

Gao, Ying ^{[1
,2
]}

Wang, Jia ^{[2
]}

Sun, Chenglin ^{[1
]}

Su, Tan ^{[3
]}

机构：

[1] Jilin Univ, Coll Phys, Coherent Light & Atom & Mol Spect Lab, Changchun 130012, Peoples R China

[2] Jilin Engn Normal Univ, Inst Interdisciplinary Biomass Funct Mat Studies, Jilin Prov Key Lab Straw Based Funct Mat, Changchun 130052, Peoples R China

[3] Jilin Univ, Inst Theoret Chem, Coll Chem, Lab Theoret & Comp Chem, Changchun 130023, Peoples R China

来源：

CHEMICAL PHYSICS | 2023年 / 573卷

关键词：

Room-temperature phosphorescence; Density functional calculation; Spin-orbit coupling; TRIPLET-STATE; PERSISTENT; EMISSION;

D O I：

10.1016/j.chemphys.2023.112006

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：

Herein, several room-temperature phosphoresce (RTP) compounds containing Br-substituted carbazole were designed. Br was introduced into the meta, ortho and para sites with respect to the nitrogen atom of carbazole. By performing density functional calculation, the results show that Br substitution increases the spin-orbit coupling (SOC) between the singlet and triplet excited states and enhances the intersystem crossing process. Especially, the Br-substituted compounds at ortho site increase the SOC, whereas the meta and para sites substitution have a small impact on SOC. The results highlight the prospect of using Br substitution at the ortho site in related RTP compound design.

引用

页数：7

共 47 条

[1] Highly efficient phosphorescent emission from organic electroluminescent devices [J].