لیلا مفتون آزاد

Renewable energy research has focused extensively on dye-sensitized solar cells (DSSCs) as low cost, eco-efficient devices with promising photoelectrical conversion efficiency. This paper explores various natural dyes in DSSCs, showcasing their viability and efficiencies. The electronic and optical properties of chlorophyll b and anthocyanin under varying pH conditions are investigated using density functional theory (DFT) and time-dependent DFT. By analyzing dye–TiO2 interactions, including molecular electrostatic potentials and Frontier molecular orbitals, the key factors influencing charge transfer and light harvesting efficiency are examined. The impact of co-sensitization and pH variations on DSSC performance is investigated. Specifically, the research explores the electrostatic potential, Frontier molecular orbitals, and absorption spectra of natural dyes anchored to titanium dioxide (TiO2) surfaces. The results show that acidification and co-sensitization strategies, particularly with anthocyanin/chlorophyll combinations, along with insights into dye–iodine interactions, significantly enhance DSSC performance. These results provide valuable insights into the crucial role of pH, dye–dye interactions, and dye–TiO2 interactions in optimizing DSSC efficiency. The investigation aims to identify optimal dyes for enhanced DSSC performance by considering molecular interactions, charge transfer, and electronic structure. Anthocyanin/chlorophyll complexes under acidic conditions exhibit markedly enhanced efficacy.