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The molecular structures and absorption spectra of three tetrahydroquinoline dyes (C2-1, C1-1, and C1-5) with a tetrahydroquinoline moiety as the electron donor, a cyanoacrylic acid moiety as the electron acceptor, and different thiophene-containing electron spacers were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The calculated geometries indicate that a strong conjugation is formed in the dyes and the conjugate length increases with the increase of spacer length. The interfacial charge transfer between the semiconductor electrode and the tetrahydroquinoline dyes are electron-injection processes from the excited dyes to the semiconductor conduction band. The simulated absorption bands are assigned to pi-pi* transitions, which exhibit appreciable red-shift with respect to the experimental bands owing to the lack of direct solute solvent interaction and the inherent approximations in TD-DFT. Moreover, the effect of different spacers on the molecular structures, absorption spectra, and photovoltaic performance were comparatively discussed.
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CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
ISSN: 0008-4042
Year: 2011
Issue: 8
Volume: 89
Page: 978-986
1 . 2 4 2
JCR@2011
1 . 1 1 8
JCR@2020
ESI Discipline: CHEMISTRY;
JCR Journal Grade:3
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 2
SCOPUS Cited Count: 4
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 7