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- W4320921982 abstract "Abstract Room temperature phosphorescence (RTP) from pure organic materials in crystalline or film phase has attracted great attentions recently. More and more experimental evidences pointed out that RTP is originated from isomeric dopant, instead of pure compound. The underlying mechanism and molecular design principle are unclear till now. Herein, using quantum chemistry method to compute the excited state structure and optical emission spectra coupled with quantum dynamics simulation, we propose the heterofission mechanism for RTP, namely, a singlet excited state is split into two triplets, one stays in the host and another goes to guest (dopant) molecule, satisfying E host (S 1 ) ≈ E host (T 1 ) + E guest (T 1 ). Five groups of RTP host and the corresponding dopant guest are taken as example. We find that all the dopants possess low triplet excited state (T 1 , 1.49-1.74 eV), satisfying the energy condition for heterofission process. The calculated emission spectra from these two triplets overlap well with the experimentally measured broad phosphorescent spectra. The calculated heterofission rate are expected to be at the picosecond timescale. Based on such mechanism, we are able to make prediction for potential host and guest candidates to enrich the family of pure organic RTP." @default.
- W4320921982 created "2023-02-16" @default.
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- W4320921982 date "2023-02-15" @default.
- W4320921982 modified "2023-09-27" @default.
- W4320921982 title "Heterofission mechanism for pure organic room temperature phosphorescence" @default.
- W4320921982 doi "https://doi.org/10.21203/rs.3.rs-2520159/v1" @default.
- W4320921982 hasPublicationYear "2023" @default.
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