Highlighting the effect of the donor on TPA-based organic, efficient sensitizers for increasing the efficiency of dye-synthesized solar cells: DFT and TD-DFT study

New derivatives of the reference dye (ABC) are designed with (D–π–A) architecture. A comparison between the computed geometrical parameters, optical and photovoltaic properties against those of the reference triphenylamine- (TPA)-based dye sensitizer ABC containing the cyanoacrylic acid anchor group (electron-withdrawing group), tri-phenylamine terminal electron-rich group (D) and thiophene π-spacer is introduced and investigated. The new dyes differ from ABC by incorporating a different group of electron-donors. The density functional theory (DFT) and time-dependent density functional theory (TD-DFT) are utilized for explaining the change in the electrochemical, absorption spectra, quantitative or qualitative descriptors, and geometry properties resulting from the incorporation of the electron donor unit. In this manuscript, the suggested computational method is applied using four functions to compare the new theoretical results vs those given experimentally for ABC dye. The effects made on the electronic and optical properties by incorporating moieties into donors have been discussed at length. Results of the considered dye sensitizers ensure that the E and D dyes are attractive choices for dye-synthesized solar cells (DSSCs) application.