Diagrammatic Exciton Basis Theory of the Photophysics of Pentacene Dimers

Souratosh Khan, Sumitendra Mazumdar

Research output: Contribution to journalReview article

8 Citations (Scopus)

Abstract

Covalently linked acene dimers are of interest as candidates for intramolecular singlet fission. We report many-electron calculations of the energies and wave functions of the optical singlets, the lowest triplet exciton, and the triplet-triplet biexciton, as well as the final states of excited state absorptions from these states in a family of phenyl-linked pentacene dimers. While it is difficult to distinguish the triplet and the triplet-triplet from their transient absorptions in the 500-600 nm region, by comparing theoretical transient absorption spectra against earlier and very recent experimental transient absorptions in the near- and mid-infrared, we conclude that the end product of photoexcitation in these particular bipentacenes is the bound triplet-triplet and not free triplets. We predict additional transient absorptions at even longer wavelengths, beyond 1500 nm, to the equivalent of the classic 21Ag - in linear polyenes.

Original languageEnglish (US)
Pages (from-to)4468-4478
Number of pages11
JournalJournal of Physical Chemistry Letters
Volume8
Issue number18
DOIs
StatePublished - Sep 21 2017

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Excitons
Dimers
dimers
excitons
Polyenes
Photoexcitation
Wave functions
photoexcitation
Excited states
fission
Absorption spectra
wave functions
Infrared radiation
absorption spectra
Wavelength
pentacene
LDS 751
Electrons
products
wavelengths

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Diagrammatic Exciton Basis Theory of the Photophysics of Pentacene Dimers. / Khan, Souratosh; Mazumdar, Sumitendra.

In: Journal of Physical Chemistry Letters, Vol. 8, No. 18, 21.09.2017, p. 4468-4478.

Research output: Contribution to journalReview article

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