Effect of electron-donating and -withdrawing substitutions in naphthoquinone sensitizers: The structure engineering of dyes for DSSCs in Quantum Chemical Study
Chemical Physics, cilt.587, 2024 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 587
- Basım Tarihi: 2024
- Doi Numarası: 10.1016/j.chemphys.2024.112439
- Dergi Adı: Chemical Physics
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, INSPEC
- Anahtar Kelimeler: 2-hydroxy-1, 4-naphthoquinone, Absorption, Donor-π-acceptor, DSSCs, TD-DFT
- Karadeniz Teknik Üniversitesi Adresli: Evet
Özet
Dye-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.