Distinct contiguous versus separated triplet-pair multiexcitons in an intramolecular singlet fission chromophore,Physical Review B

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Distinct contiguous versus separated triplet-pair multiexcitons in an intramolecular singlet fission chromophore
Physical Review B ( IF 3.2 ) Pub Date : 2024-09-10 , DOI: 10.1103/physrevb.110.l121104
R. Chesler ₁ , P. Bhattacharyya ₂ , A. Shukla ₃ , S. Mazumdar ₁

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We show from many-body quantum mechanical calculations that there occur structurally distinct triplet-pair eigenstates in the intramolecular singlet fission (iSF) compound pentacene-tetracene-pentacene. Triplet excitons occupy neighboring pentacene and tetracene monomers in the higher energy doubly degenerate triplet-triplet multiexcitons, and terminal pentacene chromophores in the lower energy multiexciton. The lowest energy multiexciton is reached by ultrafast triplet migration within the triplet-triplet manifold, a result with profound implication for the design of superior iSF compounds.

中文翻译：

分子内单线裂变发色团中不同的连续与分离的三线对多激子

我们通过多体量子力学计算表明，分子内单重态裂变（iSF）化合物并五苯-并五苯-并五苯中存在结构不同的三重态对本征态。三重态激子在较高能量的双简并三重态-三重态多激子中占据邻近的并五苯和并四苯单体，并在较低能量的多激子中占据末端并五苯发色团。通过三重态-三重态流形内的超快三重态迁移可以达到最低能量的多激子，这一结果对于高级 iSF 化合物的设计具有深远的意义。

更新日期：2024-09-11

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