Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory

Autor(en): Baumeier, Bjoern
Andrienko, Denis
Ma, Yuchen
Rohlfing, Michael
Stichwörter: ABSORPTION; C-60; Chemistry; Chemistry, Physical; COMPLEXES; EXCITATIONS; FAILURE; OPTICAL-SPECTRA; ORGANIC SOLAR-CELLS; PHOTOVOLTAIC CELLS; Physics; Physics, Atomic, Molecular & Chemical; SEMICONDUCTORS
Erscheinungsdatum: 2012
Herausgeber: AMER CHEMICAL SOC
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volumen: 8
Ausgabe: 3
Startseite: 997
Seitenende: 1002
Zusammenfassung: 
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 pi -> pi* excitation monotonically decreases with increasing size of the molecule, while dynamical screening effects uniformly lower the excitation energies.
ISSN: 15499618
DOI: 10.1021/ct2008999

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