Theoretical Investigation of Anthocyanidin Aglycones as Photosensitizers for Dye-Sensitized TiO2 Solar Cells

Eka Cahya Prima; Brian Yuliarto; Suyatman Suyatman; Hermawan Kresno Dipojono

doi:10.4028/www.scientific.net/AMR.1112.317

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Theoretical Investigation of Anthocyanidin Aglycones as Photosensitizers for Dye-Sensitized TiO₂ Solar Cells
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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1112Theoretical Investigation of Anthocyanidin...

Theoretical Investigation of Anthocyanidin Aglycones as Photosensitizers for Dye-Sensitized TiO₂ Solar Cells

Abstract:

The aim of this study is to analyze dye electronic properties of anthocyanin aglycones to be used as photosensitizers for TiO₂ solar cells. The dye properties will be examined by the density functional theory (DFT) method at IEF-PCM(UFF)/B3LYP/6-31+G(d,p) levels under ethanol and water environments. The results show that the position of LUMOs of all dyes lying over TiO₂ E_CB will facilitate good electron transfer while their HOMOs, which are lower than the electrolyte redox potential energy, can facilitate good oxidized-dye regeneration. Flavilium cation dye is the best anthocyanidin aglycone due to the best electron injection spontaneity of -0.807 eV as well as the highest open circuit voltage of 1.669 V. On the other hand, quinonoidal base dye gives the best light harvesting efficiency of 69.24% due to the best oscillating strength character. Moreover, the solvent effect is the important aspect regarding the dye oxidation potential stabilization as well as the electron injection driving force.