Insight into understanding the photo-chemical stability of bis-tridentate Ir(III) phosphors: A theoretical perspective
DC Field | Value | Language |
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dc.contributor.author | Kang, S. | - |
dc.contributor.author | Kim, T.K. | - |
dc.date.accessioned | 2022-03-18T04:42:08Z | - |
dc.date.available | 2022-03-18T04:42:08Z | - |
dc.date.issued | 2022-05-01 | - |
dc.identifier.issn | 0143-7208 | - |
dc.identifier.issn | 1873-3743 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hongik/handle/2020.sw.hongik/26757 | - |
dc.description.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 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | Elsevier Ltd | - |
dc.title | Insight into understanding the photo-chemical stability of bis-tridentate Ir(III) phosphors: A theoretical perspective | - |
dc.type | Article | - |
dc.publisher.location | 영국 | - |
dc.identifier.doi | 10.1016/j.dyepig.2022.110191 | - |
dc.identifier.scopusid | 2-s2.0-85125445001 | - |
dc.identifier.wosid | 000783213600001 | - |
dc.identifier.bibliographicCitation | Dyes and Pigments, v.201 | - |
dc.citation.title | Dyes and Pigments | - |
dc.citation.volume | 201 | - |
dc.type.docType | Article | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Engineering | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Applied | - |
dc.relation.journalWebOfScienceCategory | Engineering, Chemical | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Textiles | - |
dc.subject.keywordAuthor | 3MC state | - |
dc.subject.keywordAuthor | Bis-tridentate Ir(III) phosphors | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.subject.keywordAuthor | Huang-Rhys factor | - |
dc.subject.keywordAuthor | Photo-stability | - |
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