Theoretical calculation of the electroabsorption spectra of polyacene crystals

Piotr Petelenz, Michał Slawik, Kohei Yokoi, Marek Z. Zgierski

Research output: Contribution to journalArticle

73 Citations (Scopus)

Abstract

A two-dimensional analog of the Merrifield model of the coupling between the Frenkel and charge transfer (CT) excitations of a molecular crystal is applied for the calculation of the electroabsorption (EA) spectra of polyacene crystals. The approach is essentially nonempirical, with most of the necessary input data estimated either from theoretical calculations or from independent experiments. Good quantitative reproduction of the experimental EA spectra is achieved, both in their absolute amplitude and intensity pattern. The large amplitude of the Frenkel exciton part of the spectra is successfully accounted for without the necessity to invoke anomalously large molecular polarizabilities. Some basic assumptions of previous analyses are shown to be invalid and future prospects of the new approach are discussed.

Original languageEnglish
Pages (from-to)4427-4440
Number of pages14
JournalJournal of Chemical Physics
Volume105
Issue number11
DOIs
Publication statusPublished - 1996 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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