Computational insights into bis-N,N-dimethylaniline based D-π-A photosensitizers bearing divergent-type of π-linkers for DSSCs.

In this study, theoretically designed D-π-A derivatives containing different π-subunits as linkers were investigated to enlighten their potential applicability in photovoltaic applications. For this aim, we first focused on clarifying the effect of tailored π-linker scaffolds on the frontier orbital energies of the investigated photosensitizers. In the concomitant step, global descriptors, TiO adsorption, maximum absorbance wavelength, light-harvesting efficiency (LHE), energy conversion efficiency (η), short circuit current density (J), open circuit photovoltage (V), fill factor (FF), and reorganization energy (λ, λ, λ) values, electron density differentiation maps (EDDM), transition density matrices (TDM), fragmental contributions on electron-hole overlap were investigated in detail.