Tahmineh Jalali

Renewable energy research has focused extensively on dye-sensitized solar cells (DSSCs) as cost-effective, eco-friendly devices with promising photoelectrical conversion efficiency (PCE). While metal-free organic dyes are traditionally used in DSSCs, their synthesis raises environmental concerns. In contrast, natural dyes from plants offer a sustainable alternative. This paper explores various natural dyes in DSSCs, showcasing their viability and efficiencies. The impact of co-sensitization and pH variations on DSSC performance is investigated. Moreover, the study incorporates theoretical calculations using quantum mechanical modeling methods to gain insights into the electronic structure of dyes and semiconductors in DSSCs. Specifically, the research explores the electrostatic potential, frontier molecular orbitals (FMOs), and absorption spectra of natural dyes anchored to titanium dioxide (TiO₂) surfaces. The investigation aims to identify optimal dyes for enhanced DSSC performance by considering molecular interactions, charge transfer, and electronic structure. Anthocyanin/Chlorophyll complex under acidic conditions exhibits markedly enhanced efficacy. Morever, findings contribute valuable information for designing efficient and sustainable DSSCs, bridging the gap between theoretical predictions and experimental results., respectively.