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The geometries, electronic structures and absorption spectra of the two organic triphenylamine-based dyes TA-St-CA and TA-DM-CA, containing identical electron donors and acceptors but the different conjugated bridges, were studied by density functional theory (DFT) at the B3LYP and PBE1PBE levels, respectively. The influence of para-orientating methoxyl units on the electronic structures and light absorption properties of the dyes and the consequent photovoltaic performance of the dye-sensitized solar cells (DSSCs) were investigated in detail. The results indicate that the introduction of the para-orientating methoxyl units into the conjugated bridge induces the increased absorption wavelength as well as the more negative E-HOMO corresponding to the bigger driving force (E-I-(/I3)- - E-HOMO) for dye reduction, which together improve the photovoltaic performance of TA-DM-CA, although there is a decline of the open circuit voltage caused by the more negative E-LUMO.
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BULLETIN OF THE KOREAN CHEMICAL SOCIETY
ISSN: 0253-2964
Year: 2011
Issue: 7
Volume: 32
Page: 2279-2285
0 . 9 0 6
JCR@2011
0 . 9 6 9
JCR@2020
ESI Discipline: CHEMISTRY;
JCR Journal Grade:3
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 4
SCOPUS Cited Count: 4
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1