Vibration Correlation Function Investigation on the Phosphorescence Quantum Efficiency and Spectrum for Blue Phosphorescent Ir(III) Complex
文献类型：期刊论文
| 作者 | Shi Qinghua1,2; Peng Qian2; Sun Shaorui1; Shuai Zhigang2,3 |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2013-06-15 |
| 卷号 | 71期号:6页码:884-891 |
| 关键词 | Theory Of Intersystem Crossing Molecular Design Of Iridium (Iii) Complex Phosphorescence Spectrum Phosphorescence Quantum Efficiency |
| ISSN号 | 0567-7351 |
| DOI | 10.6023/A13010113 |
| 英文摘要 | A challenging issue for white organic light-emitting diodes is to improve the luminescence efficiency and stability for blue phosphorescence materials. In order to deeper understand the relationship between molecular structure and luminescence quantum efficiency, we apply our recently developed correlation function method coupled with density functional theory calculation to investigate the photophysical properties of fac-tris(2-(4,6-difluorophenyl)pyridyl iridium (fac-Ir(F(2)ppy)(3)), including phosphorescence emission spectra, radiative and nonradiative decay rates, and excited-state decay lifetime at different temperatures. All the calculated results can well reproduce the available experimental measurements. We further analyze the relevance of molecular parameters governing the photophysical processes. We found out that in fac-Ir(F(2)ppy)(3): (1) when compared with the archetypal green fac-Ir(ppy)(3), the introduction of F atoms can enlarge the energy gap between the excited triplet T-1 and the ground state So resulting in blue-shift. This does not introduce extra reorganization energies in the excited-state relaxation process. So the blue phosphorescent fac-Ir(F2ppy)3 can exhibit high luminescence efficiency; (2) the main channels for nonradiatively dissipating the electronic excited-state energy are found to be the stretching vibrations of carbon and carbon bonds, such as C(5)-C(46) linking the fluorophenyl and pyridyl rings, C(43)-C(44) and C(42)-C(47) of pyridyl ring, and C(3)-C(6) of fluorophenyl ring in L-1 ligand. This points out the direction for further increasing the light-emitting efficiency through suppressing these motions. |
| 语种 | 英语 |
| WOS记录号 | WOS:000321988200003 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/46493]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shi Qinghua |
| 作者单位 | 1.Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Inst Chem, Beijing 100190, Peoples R China 3.Tsinghua Univ, Dept Chem, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shi Qinghua,Peng Qian,Sun Shaorui,et al. Vibration Correlation Function Investigation on the Phosphorescence Quantum Efficiency and Spectrum for Blue Phosphorescent Ir(III) Complex[J]. ACTA CHIMICA SINICA,2013,71(6):884-891. |
| APA | Shi Qinghua,Peng Qian,Sun Shaorui,&Shuai Zhigang.(2013).Vibration Correlation Function Investigation on the Phosphorescence Quantum Efficiency and Spectrum for Blue Phosphorescent Ir(III) Complex.ACTA CHIMICA SINICA,71(6),884-891. |
| MLA | Shi Qinghua,et al."Vibration Correlation Function Investigation on the Phosphorescence Quantum Efficiency and Spectrum for Blue Phosphorescent Ir(III) Complex".ACTA CHIMICA SINICA 71.6(2013):884-891. |
入库方式： OAI收割
来源：化学研究所
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