Exploring the potential of biphenylamine and triphenylamine-based sensitizers for enhanced efficiency more than 8% in dye-sensitized solar cells

Due to the world's rapidly expanding population and industrial sector, which raises the demand for energy, solar cells can address both global energy and environmental needs. With the aim to enhance the dye-sensitized solar cell (DSSC) efficiency, we designed four metal-free BPA and TPA-based dyes (RK2-RK5) by increasing the donor strength (substituting different groups such as biphenylamine (BPA) and triphenylamine (TPA) in the donor side of the dye) based on the reference dye (RK1) as such dye showed improved DSSC’s power conversion efficiency. Density functional theory (DFT) was applied at the B3LYP/6-31G** level to calculate the ground-state (S0) optimized geometries of (RK1-RK5). Time-dependent DFT (TD-DFT) was utilized to compute the absorption spectra utilizing four functionals (B3LYP, CAM-B3LYP, PBE1PBE and BHandHLYP) in gas phase and solvent such as dichloromethane (DCM) and ethanol. The comprehensive analysis of RK1-RK5 as well as dyes@TiO2 was performed, and light was shed on..., All the calculations were performed in Gaussian16. The coordinates of optimized TPA dyes and dyes adsorbed on TiO2 surfaces has been given here., , # Exploring the potential of biphenylamine and triphenylamine-based sensitizers for enhanced efficiency more than 8% in dye-sensitized solar cells

[https://doi.org/10.5061/dryad.3j9kd51rz](https://doi.org/10.5061/dryad.3j9kd51rz)

The coordinates of the optimized TPA based organic dyes and dyes@TiO2 surface has been given.

## Description of the data and file structure

The primary strategy for characterization and synthesis in computational methods is the molecular design of the new dyes. Thus, by investigating new DSSC devices, experimentalists might gain significant insight into the synthesis of efficient dyes. The organic dye RK1 was utilized in DSSCs devices and  selected as the reference dye in this present study. We have calculated bond lengths (Å) and bond angles (°) of isolated dyes (RK1-RK5) and dyes@TiO2 cluster. The following coordinates of the isolated and adsorbed dyes have been uploaded.

RK1.txt; the coordinates of the optimized geometry of TPA based organic parent dye...