In this study, various types of dye molecules, including natural, organic, and metal-free organic dyes, designed for application in dye-sensitized solar cells (DSSCs), were investigated using various computational chemistry approaches. These sensitizers show promising potential for enhancing the photovoltaic performance of DSSCs. Additionally, multiple aspects of molecular properties and charge transfer processes, crucial for solar cells, were analyzed. Different structural configurations of dye molecules were considered, encompassing (D)l–(π)m–(A)n, D–π–π–A, D–D–π–A, D–A–π–A, D–π–A–π–A, A–D–π– D–A, A–D–A–D–A, D–D–π–π–A, A–π–D–π–A, and (D)2 –A–π–A. Each component within these molecular structures within a given material type significantly impacts the analysis of quantum chemistry properties and the performance of DSSCs. Furthermore, the effects of various π-bridges, electron donors, electron acceptors, and anchor groups within the photosensitizer\\\\\\\'s structure on their photovoltaic properties were discussed. The remarkable electron-donating and electronwithdrawing capabilities of donor and acceptor units, the extension of π-conjugated systems, and the incorporation of anchor groups into the backbone were found to enhance DSSC performance. These findings recommend their application in solar cell technology

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