Affiliation:
1. College of Information Technology Jilin Normal University Siping People's Republic of China
2. Jilin Meteorological Observation and Protection Center Jilin Meteorological Service Changchun People's Republic of China
3. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering Yantai University Yantai China
4. College of Physics Changchun Normal University Changchun China
Abstract
To find an array of suitable materials for phosphorescent organic light‐emitting diodes (OLEDs), in this paper, we design six blue‐green phosphorescent Ir (III) complexes that have low‐efficiency roll‐off properties. Density functional theory and time‐dependent density functional theory were used to study the properties of (2‐[4‐phenoxyphenyl]pyridine [oppy])2Ir(acetylacetonate [acac]), (oppy)2Ir(picolinate [pic]), (oppy)2Ir(tetraphenylimido‐diphosphinate [tpip]), (5‐fluoro‐2‐(4‐phenoxyphenyl)pyridine [F‐oppy])2Ir(acac), (F‐oppy)2Ir(pic), and (F‐oppy)2Ir(tpip). Here, the main ligands are oppy and F‐oppy, while the auxiliary ligands are acac, pic, and tpip. The advantages of these complexes were analyzed in terms of electronic structure, frontier molecular orbital properties, spectral properties, and OLED display effect. We hope that our research will contribute to the development of the OLED industry.
Funder
National Natural Science Foundation of China
Natural Science Foundation of Shandong Province
Subject
Inorganic Chemistry,General Chemistry