期刊
CHEMICAL PHYSICS LETTERS
卷 790, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2021.139304
关键词
DFT; TDDFT; OLEDs; Iridium; Phosphorescence
资金
- Jilin Scientific and Technological Development Program of China [20200201099JC]
- Innovation and Entrepreneurship Training Pro-gram for College Students in Jilin Province of China [202010190063, S202110190131]
The electronic structure, frontier molecular orbitals, absorption spectra, and phosphorescence properties of five iridium(III) complexes with different ligands were studied, revealing that complex 3 has the best balance of charge transport among them and changing the main ligand can effectively adjust the phosphorescence properties.
The electronic structure in the ground and lowest triplet excited states, the frontier molecular orbitals, the absorption spectra, and phosphorescence properties of five iridium(III) complexes bearing fluorine substituted 2,3 ' bipyridine and bromine substituted pyridinyltetrazolate ligands have been investigated to explore blue phosphorescent materials. Complexes 1-5 have different transitions responsible for the phosphorescence wavelength. The emission wavelengths of 2, 4 and 5 have an obvious redshift in comparison with 1, indicating that changing the main ligand can effectively adjust the phosphorescence properties. Complex 3 has the best balance of charge transport among these complexes.
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