Discovery of pyrrole-triphenylamine based novel organic sensitizers for dye-sensitized solar cells: A first principal study

Organic solar cells are a promising new technology for the generation of renewable energy. However, their efficiency is still relatively low and therefore, demand for designing new materials and strategies to improve their performance is growing. Herein, the structural, optical, and electrical properties are calculated and estimated of a set of 8 molecules based on pyrrole framework as organic material designed for application as visible light materials in organic solar cells using Density Functional Theory approach. We changed the original reference molecule to SD1-SD8 molecules to enhance optoelectronic properties of these materials. The fundamental gap was reduced from 2.25 eV to 1.55 eV by altering the donor part of the molecule. The designed materials were fully relaxed and their various properties, like HOMO -LUMO, density of states, molecular electrostatic potential, and transition density matrix were studied to understand their effectiveness. The dipole moments of the designed molecules (10.23-19.17 D) were interestingly found to be higher than the reference molecule, indicating their higher solubility in water-based solvents. Additionally, the charge transport properties like a light harvesting efficiency and radiative lifetime of these materials were also evaluated, which are significantly high. These results suggest that our designed materials have the potential for applications in semiconductor devices, and solar cells. This theoretical study provides valuable insights for the optimization of new materials possessing optoelectronic applications, which would ultimately be helpful to deal the global challenges associated with energy conservation.