Excited states of dicyanovinyl-substituted oligothiophenes from many-body Green's functions theory

B. Baumeier, D. Andrienko, Y. Ma, M. Rohlfing

Research output: Contribution to journalArticleAcademicpeer-review

68 Citations (Scopus)

Abstract

Excited states of dicyanovinyl-substituted oligothiophenes are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. By varying the number of oligomer repeat units, we investigate the effects of resonant-antiresonant transition coupling, dynamical screening, and molecular conformations on calculated excitations. We find that the full dynamically screened Bethe-Salpeter equation yields absorption and emission energies in good agreement with experimental data. The effect of resonant-antiresonant coupling on the first singlet π → π* excitation monotonically decreases with increasing size of the molecule, while dynamical screening effects uniformly lower the excitation energies.

Original languageEnglish
Pages (from-to)997-1002
Number of pages6
JournalJournal of Chemical Theory and Computation
Volume8
Issue number3
DOIs
Publication statusPublished - 13 Mar 2012
Externally publishedYes

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