Distinct contiguous versus separated triplet-pair multiexcitons in an intramolecular singlet fission chromophore
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.
Authors
- Alok Shukla (ORCID: https://orcid.org/0000-0002-0839-2956)
- S. Mazumdar (ORCID: https://orcid.org/0000-0002-1010-4044)
- Pritam Bhattacharyya (ORCID: https://orcid.org/0000-0002-0913-2005)
- Rafi Chesler (ORCID: https://orcid.org/0000-0003-4693-1591)
Institutions
- University of Arizona (US)
- Indian Institute of Technology Bombay (IN)
- Leibniz Institute for Solid State and Materials Research (DE)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2024-09-10
- DOI
- https://doi.org/10.1103/physrevb.110.l121104
- Citations
- 1
- Primary Topic
- Photoreceptor and optogenetics research
- Type
- article
- Field-Weighted Citation Impact
- 0.27
Funders
- National Science Foundation
- University of Arizona