Density functional theory and time-dependent density functional study a series of iridium complexes with low-efficiency roll-off properties

被引：6

作者：

Qin, Zheng-Kun ^{[1
]}

Chi, Hao-Yuan ^{[1
]}

Xi, Guo-Qing ^{[1
]}

Liu, Xiang ^{[1
]}

Song, Ming-Xing ^{[1
]}

Wang, Jia ^{[1
]}

Zhang, Yong-Ling ^{[1
]}

Lu, Shi-Quan ^{[2
]}

Zhang, Hong-Jie ^{[3
]}

机构：

[1] Jilin Normal Univ, Coll Informat Technol, Siping 136000, Peoples R China

[2] Jilin Normal Univ, Coll Phys, Siping, Peoples R China

[3] Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun, Peoples R China

来源：

MOLECULAR PHYSICS | 2020年 / 118卷 / 15期

关键词：

Efficiency roll-off; Ir(III) complexes; OLEDs; DFT; TD-DFT; DIPHENYLAMINO-ENDCAPPED OLIGOARYLFLUORENES; PHOTOPHYSICAL PROPERTIES; IR(III) COMPLEXES; OPTOELECTRONIC PROPERTIES; REORGANIZATION ENERGIES; ELECTRONIC-STRUCTURES; TD-DFT; BLUE; LIGAND; TRANSPORT;

D O I：

10.1080/00268976.2020.1718229

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：

A series of blue phosphorescent heteroleptic cyclometalated Ir(III) complexes with mesitylphenyl-imidazole ligands for organic light-emitting devices have been theoretically studied. We want to find their electronic structures, spectroscopic properties, and application value for organic light-emitting devices. (fppz)(2)Ir(acac), (fppz)(2)Ir(tpip), (dfbdp)(2)Ir(fppz), (F-fppz)(2)Ir(acac), (F-fppz)(2)Ir(tpip), and (dfbdp)(2)Ir(F-fppz) are investigated with DFT and TD-DFT approaches, where, for (fppz)(2)Ir(acac), (fppz denotes 2-(5-(trifluoromethyl)-4H-pyrazol-3-yl)pyridine, and acac denotes acetylacetonate); for (fppz)(2)Ir(tpip), tpip denotes tetraphenylimido-diphosphinate; and, for (F-fppz)(2)Ir(acac) and (F-fppz)(2)Ir(tpip), F-fppz denotes 2-(5-fluoro-4H-pyrazol-3-yl)pyridine.

引用

页数：8

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