Solar Cell Innovation: Exploring Third‐Generation Photovoltaics Using Compounds From Biomass and Plastic Waste Copyrolysis Analyzed via DFT and TD‐DFT Methodologies

Diversifying the energy matrix is crucial to meet the growing worldwide demand and mitigate the environmental impacts of fossil fuels. This study highlights dye‐sensitized solar cells (DSSCs) as an efficient and ecologically sustainable alternative in this regard, especially third‐generation DSSCs. These cells stand out due to their improved efficiency and simplified manufacturing processes. In the fabrication of DSSCs, it is essential to choose electron donor and acceptor materials carefully, and porphyrin and fullerene compounds show promising applications. This study uses theoretical approaches such as DFT and TD‐DFT to analyze systems formed by porphyrin, C60 fullerene, and compounds generated by the copyrolysis of biomass and inorganic waste. By using residues to develop photovoltaic materials, this paper contributes to the development of more efficient and ecological solutions. The results obtained indicate that the C60‐3‐methyl‐1,2‐benzenodiol‐P and C60‐vanillin‐P triads are especially promising, showing ideal values for properties such as bandgap, electrophilicity, and electron‐accepting power. The proposed systems have electronic transitions occurring in the visible region of the electromagnetic spectrum, which indicates their applicability to the development of solar cells. The light harvesting efficiency (LHE) results showed a high performance, with all systems having an LHE of over 0.9, which suggests an excellent energy‐capturing capacity. In short, this study suggests that the proposed triads, based on the combination of porphyrins, fullerenes, and copyrolysis compounds, are highly promising for the development of efficient and sustainable solar cells.