Theoretical studies of the master factors influencing the efficiency of thiazolothiazole-based organic sensitizers for DSSC

Four thiazolothiazole based dyes used for dsscs with difference only in donor group were investigated via dft and tddft approaches to shed light on how the π-conjugation order influence the performance of the dyes. key parameters in close connection with the open-circuit photovoltage (voc) and the short-circuit current density (jsc) including the light harvesting efficiency (lhe),injection driving force (δ ginject.),reorganization energy (λ total),vertical dipole moment (μ⊥),energy differences between elumo and ecb (voc) as well as the extent of electron recombination were discussed. the theoretical results reveal that all dyes can be used as potential sensitizers for tio2 nanocrystalline solar cells.