Theoretical studies on organoimido-substituted hexamolybdates dyes for dye-sensitized solar cells (DSSC)

Abstract A series of POM-based organic–inorganic hybrids with different π-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 π-conjugated spacer size and π-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 π-conjugated spacer and the length of π-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 ( Φ 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.