Journal
DYES AND PIGMENTS
Volume 99, Issue 2, Pages 440-446Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.dyepig.2013.05.027
Keywords
Polyoxometalates; Organic-inorganic hybrids; pi-conjugated bridges; Density functional theory; Absorption spectrum; IPCE
Funding
- NSFC [21073030, 21131001]
- Program for New Century Excellent Talents in University [NCET-10-318]
- Ministry of Education of China [20100043120007]
- Science and Technology Development Planning of Jilin Province [20100104]
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A series of POM-based organic-inorganic hybrids with different pi-conjugated bridges are investigated as sensitizers for application in dye-sensitized solar cells (DSSCs). A combination of density functional theory (DFT) and time-dependent DFT (TDDFT) approaches is employed. The effects of pi-conjugated spacer size and pi-conjugation length on the spectra of designed systems are demonstrated. The results show that the absorption spectra are systematically broadened and red-shifted with increasing sizes of the pi-conjugated spacer and the length of pi-conjugation. The theoretical examination was performed on the key parameters of incident photon-to-electron conversion efficiency (IPCE), light harvesting efficiency (LHE) and electron injection efficiency (Phi(inj)). The result suggests that system 2 with thieno[3,2-b] thiophene demonstrates a balance of the two crucial factors and may result in the highest IPCE of DSSCs. This study is expected to deepen our understanding of POM-based organic-inorganic hybrid dyes and assist the molecular design of new dyes for the further optimization of DSSCs. (C) 2013 Elsevier Ltd. All rights reserved.
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