Distinct contiguous versus separated triplet-pair multiexcitons in an intramolecular singlet fission chromophore

R. Chesler; P. Bhattacharyya; A. Shukla; S. Mazumdar

doi:10.1103/PhysRevB.110.L121104

Distinct contiguous versus separated triplet-pair multiexcitons in an intramolecular singlet fission chromophore

R. Chesler, P. Bhattacharyya, A. Shukla, S. Mazumdar

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English (US)
Article number	L121104
Journal	Physical Review B
Volume	110
Issue number	12
DOIs	https://doi.org/10.1103/PhysRevB.110.L121104
State	Published - Sep 15 2024
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.110.L121104

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title = "Distinct contiguous versus separated triplet-pair multiexcitons in an intramolecular singlet fission chromophore",

abstract = "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.",

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AU - Chesler, R.

AU - Bhattacharyya, P.

AU - Shukla, A.

AU - Mazumdar, S.

PY - 2024/9/15

Y1 - 2024/9/15

N2 - 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.

AB - 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.

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ER -

Distinct contiguous versus separated triplet-pair multiexcitons in an intramolecular singlet fission chromophore

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