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

共 50 条

[31] Time-dependent density functional theory study on polyazopyrrole and polyazothiophene
Zhu, ZX
Wang, YF
Lu, Y
MACROMOLECULES, 2003, 36 (25) : 9585 - 9593
[32] Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations
Agrawal, Neelam
Bahota, Ashok Singh
Khan, Areeba
Chaudhary, Rajni
Singh, Keshav Kumar
Tandon, Poonam
ACS OMEGA, 2024, 9 (36): : 38186 - 38194
[33] Spectral properties of bipyridyl ligands by time-dependent density functional theory
Labat, F
Lainé, PP
Ciofini, I
Adamo, C
CHEMICAL PHYSICS LETTERS, 2006, 417 (4-6) : 445 - 451
[34] Computation of chiroptical properties by time-dependent density functional theory.
Ziegler, T
Autschbach, J
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U445 - U445
[35] Response properties of furan homologues by time-dependent density functional theory
Hieringer, W
van Gisbergen, SJA
Baerends, EJ
JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (43): : 10380 - 10390
[36] Sum rules and properties in time-dependent density-functional theory
Qian, ZX
Sahni, V
PHYSICAL REVIEW A, 2001, 63 (04)
[37] Optical Properties of Nanostructures from Time-Dependent Density Functional Theory
Castro, Alberto
Marques, Miguel A. L.
Alonso, Julio A.
Rubio, Angel
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2004, 1 (03) : 231 - 255
[38] Sum rules and properties in time-dependent density-functional theory
Qian, Zhixin
Sahni, Viraht
Physical Review A. Atomic, Molecular, and Optical Physics, 2001, 63 (04): : 425081 - 425089
[39] Current density partitioning in time-dependent current density functional theory
Mosquera, Martin A.
Wasserman, Adam
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (18):
[40] Time dependent density functional theory study of electronic absorption properties of lead(II) complexes with a series of hydroxyflavones
Lapouge, C
Cornard, JP
JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (30): : 6752 - 6761

← 1 2 3 4 5 →