DOI: 10.5061/dryad.3j9kd51rz
title: Exploring the potential of biphenylamine and triphenylamine-based sensitizers for enhanced efficiency more than 8% in dye-sensitized solar cells

description: 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 the optoelectronic properties. Frontier molecular
 orbitals' (FMOs') charge density distribution revealed the
 sensitizers' intramolecular charge transfer (ICT) from the donor to
 the acceptor moiety. After adsorption charge transfer was noticed from
 sensitizer to the TiO2 semiconductor's surface in dyes@TiO2. Dyes
 adsorption on the TiO2 cluster would be stable, as revealed by the
 dyes@TiO2 cluster's negative binding energy. Additionally, it was
 found that double donor raises the electronic coupling and electron
 injection constants in RK4 and RK5, indicating that the charge injection
 in these newly designed dyes would be superior. As a result, the DSSC
 efficiency in newly designed derivatives has been improved to 8.05% for
 RK5 by substituting TPA unit at R1 and R2 position in parent compound.
 These well-established correlations between structure-property
 relationship, and performance provide profound insight into how improving
 the donor moiety strength in organic sensitizers affects device
 performance. It boosted photovoltaic performance through enhanced
 short-circuit current density, and light-harvesting efficiency. For
 high-efficiency in DSSCs, it can be a useful rational molecular designing
 strategy for D-π -A organic sensitizers.
description: All the calculations were performed in Gaussian16. The
 coordinates of optimized TPA dyes and dyes adsorbed on TiO2 surfaces has
 been given here.
description: # 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 (RK1). RK1_TiO2.txt; the coordinates of the adsorbed  RK1 dye at the surface of TiO2. RK2.txt; the coordinates of the optimized geometry of TPA based organic dye (RK2). RK2_TiO2.tx; the coordinates of the adsorbed  RK2 dye at the surface of TiO2. RK3.txt; the coordinates of the optimized geometry of TPA based organic dye (RK3). RK3_TiO2.txt; the coordinates of the adsorbed  RK3 dye at the surface of TiO2. RK4.txt; the coordinates of the optimized geometry of TPA based organic dye (RK4). RK4_TiO2.txt; the coordinates of the adsorbed  RK4 dye at the surface of TiO2. RK5.txt; the coordinates of the optimized geometry of TPA based organic dye (RK5). RK5_TiO2.txt; the coordinates of the adsorbed  RK5 dye at the surface of TiO2. Researchers can use the coordinates to reproduce or further study or to make new derivatives. ## Code/Software Gaussian16 software was used.