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A Rational Design for Dye Sensitizer: Density Functional Theory Study on the Electronic Absorption Spectra of Organoimido-Substituted Hexamolybdates

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journal contribution
posted on 07.02.2013 by Jing Wang, Sha Cong, Shizheng Wen, Likai Yan, Zhongmin Su
The novel dyes of organoimido-substituted hexamolybdates for positive type dye-sensitized solar cells (p-type DSSCs) have been studied on the basis of time-dependent density functional theory (TDDFT) calculations. The electronic absorption spectra, light harvesting efficiency (LHE), charge separation efficiency (CSE), and holes injecting efficiency (HJE) of designed systems have been systematically investigated. The results reveal that the long π-conjugated bridge and auxochrome play crucial roles in red-shifting the absorption bands and reinforcing the intensity of the bands. Based on [(n-C4H9)4N]2[Mo6O18(N-1-C10H6-2-CH3)], the designed systems 6 and 4 are good candidates for p-type DSSC dyes due to the strong absorption in the visible region as well as high LHE, CSE, and HJE. The maximum absorption of the one-electron-reduced system obviously red-shifts to the visible region. Therefore, the highly efficient dyes of p-type DSSC can be prepared by reducing POM-based organic–inorganic hybrids which have both long π-conjugated bridge and auxochrome.