Charge-transfer excitations steer the davydov splitting and mediate singlet exciton fission in pentacene

D. Beljonne, H. Yamagata, J. L. Brédas, F. C. Spano, Y. Olivier

Research output: Contribution to journalArticle

Abstract

Quantum-chemical calculations are combined to a model Frenkel-Holstein Hamiltonian to assess the nature of the lowest electronic excitations in the pentacene crystal. We show that an admixture of charge-transfer excitations into the lowest singlet excited states form the origin of the Davydov splitting and mediate instantaneous singlet exciton fission by direct optical excitation of coherently coupled single and double exciton states, in agreement with recent experiments.

Original languageEnglish
Article number226402
JournalPhysical review letters
Volume110
Issue number22
DOIs
Publication statusPublished - 31 May 2013
Externally publishedYes

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