Advanced Materials Research (2015) 1112, 317-320
Anthocyanidin dyes create structures will affect DSSC’s performance never been reported yet. The electronic dye properties with IEF-PCM(UFF)/B3LYP/6-anthocyanidin aglycones of flavilium successfully investigated such as potentials, the estimated open circuit voltages, and that the position of LUMOs of all dyes lies over TiO electrolyte redox potential energy. Flavilium electron injection spontaneity of-best HOMO-LUMO level. Quinonoidal base dye gives the 69.24%. Nevertheless, the solvent effect is the important aspect regarding the dye oxidation potential stabilization as well as the electron injection driving force.
(PDF) Theoretical Investigation of Anthocyanidin Aglycones as Photosensitizers for Dye-Sensitized TiO2 Solar Cells. Available from: https://www.researchgate.net/publication/274007716_Theoretical_Investigation_of_Anthocyanidin_Aglycones_as_Photosensitizers_for_Dye-Sensitized_TiO2_Solar_Cells [accessed Jun 26 2018].