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Designed with electron-rich and electron-deficient groups as π-linkers, a series of novel unsymmetrical squaraine dyes (SQ) for dye-sensitized solar cells (DSSCs) have been simulated using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Dye/TiO2 complexes were also calculated to explore various properties on the interface. The results show that, compared with the prototype...
To design a potential high-efficiency dye, the deeper understanding of the nature of anchoring groups is of significance. In the present paper, using density functional theory (DFT) and time-dependent DFT, we have investigated two sets of dyes (CN11s and CN12s) with various anchoring groups, such as biscarbodithiolic acid, sulfonic acid, phosphonic acid, and hydroxamic acid. Our calculations indicate...
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