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Vibronic Coupling in Organic Semiconductors: The Case of Fused Polycyclic Benzene–Thiophene Structures
Author(s) -
Coropceanu Veaceslav,
Kwon Ohyun,
Wex Brigitte,
Kaafarani Bilal R.,
Gruhn Nadine E.,
Durivage Jason C.,
Neckers Douglas C.,
Brédas JeanLuc
Publication year - 2006
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200500879
Subject(s) - thiophene , vibronic coupling , molecular vibration , coupling (piping) , benzene , molecular physics , chemistry , organic semiconductor , vibration , materials science , atomic physics , molecule , physics , organic chemistry , quantum mechanics , metallurgy
The nature of vibronic coupling in fused polycyclic benzene–thiophene structures has been studied using an approach that combines high‐resolution gas‐phase photoelectron spectroscopy measurements with first‐principles quantum‐mechanical calculations. The results indicate that in general the electron–vibrational coupling is stronger than the hole–vibrational coupling. In acenedithiophenes, the main contributions to the hole–vibrational coupling arise from medium‐ and high‐frequency vibrations. In thienobisbenzothiophenes, however, the interaction of holes with low‐frequency vibrations becomes significant and is larger than the corresponding electron–vibrational interaction. This finding is in striking contrast with the characteristic pattern in oligoacenes and acenedithiophenes in which the low‐frequency vibrations contribute substantially only to the electron–vibrational coupling. The impact of isomerism has been studied as well.