Theoretical studies on the photophysical properties of some Iridium (III) complexes used for OLED |
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| Institution: | 1. Department of Chemistry, Visva-Bharati University, Santiniketan 731235, India;2. G.S.S.S.T, Indian Institute of Technology, Kharagpur, India;1. Faculty of Materials Science, M.V. Lomonosov Moscow State University, 1/73 Leninskye Gory, Moscow, 119991, Russia;2. Department of Chemistry, M.V. Lomonosov Moscow State University, 1/3 Leninskye Gory, Moscow, 119991, Russia;3. P.N. Lebedev Physical Institute, Leninsky Prosp. 53, Moscow, 119992, Russia;4. A. N. Nesmeyanov Institute of Organoelement Compounds, Vavilova Str., 28, Moscow, 117312, Russia;5. A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Leninsky Prosp. 31/5 P.2, Moscow, 119071, Russia;6. Institute of Functional Interfaces, Karlsruhe Institute of Technology, Karlsruhe, Germany;7. Institute of Organic Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany;1. Division of Bio-Nanochemistry, College of Natural Sciences, Wonkwang University, Iksan City, Chonbuk, 570-749, Republic of Korea;2. Department of Information Display, Kyung Hee University, Dongdaemoon-gu, Seoul, 130-701, Republic of Korea;1. Organic Chemistry Division, Department of Chemistry, Visva-Bharati (Central University), Santiniketan, 731 235, India;2. Physical Chemistry Division, Department of Chemistry, Visva-Bharati (Central University), Santiniketan, 731 235, India;3. Department of Chemistry, University College of Science and Technology, University of Calcutta, 92, Acharya Prafulla Chandra Road, Kolkata, 700 009, India;4. Department of Chemistry, Sidho-Kanho-Birsha University, Purulia, West Bengal, 723104, India;1. Department of Applied Chemistry, Providence University, Taichung, 43301, Taiwan;2. Department of Electrical Engineering, Yuan Ze University, Taoyuan, 32003, Taiwan;3. Department of Chemistry, Tunghai University, Taichung, 40704, Taiwan |
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| Abstract: | The structural and photophysical properties of four heteroleptic Iridium (III) complexes, based on 1-phenylpyrazole ligand, have been investigated theoretically. The effect of chemical substitution on the absorption and the emission spectra of the complexes has been studied and compared with the experimental data. We observe a significant structural change in the lowest triplet excited state as compared to the ground singlet state. We compute the emission wavelength of the complexes by considering the spin-orbit coupling. Using these understandings, we predict two new complexes having deeper blue emission which are supposed to be better efficient OLED materials. |
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| Keywords: | DFT/TDDFT Absorption/emission OLED material Electronic structure Excited state |
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