Sari, SecilKarakus, Nihat2024-10-262024-10-2620240301-01041873-4421https://doi.org/10.1016/j.chemphys.2024.112439https://hdl.handle.net/20.500.12418/29153Dye-sensitized solar cells (DSSCs) are cost-effective photovoltaic devices that convert solar energy into electricity using a dye sensitizer, TiO2 photoanode, electrolyte, and counter electrode. This study investigates the impact of substituents on the performance of naphthoquinone-based dye sensitizers in DSSCs. We analyzed various naphthoquinone derivatives' electronic structures and light absorption properties using DFT and TD-DFT. Our results demonstrate that electron-donating groups enhance DSSC performance by improving light absorption and electron injection. Specifically, naphthoquinone derivatives with methoxy (Dye-2) and methyl (Dye-3) groups showed superior properties. TD-DFT analysis revealed high molar extinction coefficients over a broad spectrum, making these dyes efficient at capturing sunlight. Additionally, these dyes effectively interact with TiO2, which is crucial for photostability and photovoltaic performance. In conclusion, naphthoquinone derivatives with electron-donating groups significantly improve DSSC performance, with Dye-2 and Dye-3 being strong candidates for high-performance applications.en10.1016/j.chemphys.2024.112439info:eu-repo/semantics/closedAccessDSSCsTD-DFTAbsorption2-hydroxy-14-naphthoquinoneDonor-pi-acceptorArticle5872-s2.0-85203024767Q2WOS:001306884200001N/A