Insight into understanding the photo-chemical stability of bis-tridentate Ir(III) phosphors: A theoretical perspective
- Authors
- Kang, S.; Kim, T.K.
- Issue Date
- 1-May-2022
- Publisher
- Elsevier Ltd
- Keywords
- 3MC state; Bis-tridentate Ir(III) phosphors; Density functional theory; Huang-Rhys factor; Photo-stability
- Citation
- Dyes and Pigments, v.201
- Journal Title
- Dyes and Pigments
- Volume
- 201
- URI
- https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/26757
- DOI
- 10.1016/j.dyepig.2022.110191
- ISSN
- 0143-7208
1873-3743
- Abstract
- Recently, Chen et al. reported an experimental result of photo-stability of a series of bis-tridentate Ir(III) phosphors (m2h-2 and m6h) that the photo-stability of the Ir(III) phosphors strongly depends of bond strength between carbon in pyrimidine and pyrazole or phenyl fragment. In this report, the photo-, and electro-chemical stability at excited states of bis-tridentate Ir(III) phosphors were theoretically investigated by employing density functional theory (DFT) simulation. It was revealed that the most favorable geometry of triplet metal-centered (3MC) state in bis-tridentate Ir(III) phosphors were originated from a ligand rupture of Ir–N bond at pyrimidine unit, where the calculated ΔE(3MC-T1) values of m2h-2 and m6h-2 phosphors were 0.06 eV and 0.23 eV, respectively and surprisingly, the rate constant of photo degradation of m2h-2, m6h-2, and Ir(ppy)3 is linearly proportional to the ΔE(3MC-T1) values. This result suggests that large ΔE(3MC-T1) is the detrimental factor for chemical stability of high-energy Ir(III) phosphors. © 2022 Elsevier Ltd
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