The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation

The efficiency of the newly designed dye-sensitized solar cells (DSSCs) containing triphenylamine, diphenylamine (TPA), phenothiazine, and phenoxazine as donors and triazine, phenyl with D-1-D-2-pi -linker-pi-(A)(2) architecture has been investigated using density functional theory (DFT) and time-dependent (TD-DFT) methods. These methods were used to investigate the geometrical structures, electronic properties, absorption, photovoltaic properties, and chemical reactivity. Furthermore, the calculated results indicate that different architectures can modify the energy levels of HOMO and LUMO and reduce the energy gap. The absorption undergoes a redshift displacement. This work aims at calculating the structural geometries and the electronic and optical properties of the designed dyes. Furthermore, the dye adsorption characteristics, such as the optoelectronic properties and the adsorption energies in the TiO2 clusters, were calculated with counterpoise correction and discussed.

Automated summary

The efficiency of newly designed dye-sensitized solar cells (DSSCs) was investigated using density functional theory (DFT) and time-dependent (TD-DFT) methods. The results show that different architectures can modify energy levels, reduce the energy gap, and induce a redshift in absorption. The study calculated the structural geometries, electronic and optical properties of the designed dyes.