The effect of auxiliary acceptors and π-spacers for photovoltaic characteristics of dyes has been reported in the current work. The reported dyes are composed of a phenoxazine donor, auxiliary acceptor, π-spacers and anchoring group (cyanoacrylic acid). The density functional theory (DFT) was utilized to analyze charge transfer and photovoltaic features of the dyes. The impact of acceptors and π-spacers in dyes as well as dyes adsorbed on TiO2 was investigated. The electron injection driving force ( \(\Delta {G}_{\text{inj}}\) ), light-harvesting efficiency ( \(\text{LHE}\) ), short-circuit current density ( \({J}_{\text{sc}}\) ), dye regeneration driving force ( \(\Delta {G}_{\text{reg}}\) ), open-circuit voltage ( \({V}_{\text{oc}}\) ), adsorption energy ( \(\text{AE}\) ), ionization potential and electron affinity ( \(\text{IP and EA}\) ), re-organization energies ( \(\lambda\) ) and density of state ( \(\text{DOS}\) ) are investigated by using DFT. Our findings suggest that phenoxazine-based dyes may have enhanced photovoltaic features and can be employed for effective charge transfer in organic electronics.