Theoretical Study of PPZ Based Dye for Efficient Dye-Sensitized Solar Cell

Four novel 5,10-diphenyl-5,10-dihydrophenazine (PPZ) based dye (dye1, dye2, dye3) were designed and their electronic and optical properties were investigated by using density functional theory and time-dependent density functional theory for panchromatic dye sensitizer. The PPZ and phenoxazine (POZ) are electron donor moieties and cyanoacetic acid is a known electron acceptor. Due to the different placement of acceptor in dye1 and dye2, the degrees of electron mobility, absorption spectrum and molar extinction coefficient were different from each dye. The absorption spectrum and molar extinction coefficient of dye2 was broader and higher than them of dye1. Comparing dye2 and dye3, the absorption spectrum and molar extinction coefficient of dye3 was broader and higher than that of dye2 because of the presence of POZ antenna.