TD-DFT Screening of Acrylic-Based Organic D-Π-A Dye Molecules for Reliable and Highly Efficient Dye-Sensitized Solar Cells
نویسندگان
1 Sultan Moulay Slimane University, P.O. Box 523 Mghila, Beni-Mellal, 23000, Morocco
2 Faculty of Science and Techniques, Sultan Moulay Slimane University, Beni Mellal, Morocco
3 Faculty of Science and Techniques, Sultan Moulay Slimane University, Beni Mellal, Morocco
4 Faculty Polydisciplinary Sultan Moulay Slimane University, Beni-Mellal Morocco.
5 Faculty of Science and Techniques, Sultan Moulay Slimane University, Beni Mellal, Morocco
6 Faculty Polydisciplinary Sultan Moulay Slimane University, Beni-Mellal Morocco.
7 Faculty of Sciences and Technologies, Sultan Moulay Slimane University, Beni-Mellal, Morocco
8 Faculty of Science and Techniques, Sultan Moulay Slimane University, Beni Mellal, Morocco
doi
10.22036/pcr.2025.522084.2681چکیده
In this study, we explore the properties of new dyes intended for use as photo-sensitizers in dye-sensitized solar cells. Using calculations based on TD-DFT, we have analyzed in detail their energy levels, density of states, absorption spectra, charge transport, charge transfer, and photovoltaic performance. The results reveal that the energy levels of the dyes studied have energy levels ideally aligned with the electron transport layers of the DSSCs. The evaluated bandgap ranges from 2.1225 eV to 2.6463 eV, suggesting that greater conjugation leads to reduced bandgaps and improved dye efficiency. Open-circuit voltage values for TiO₂ ranged from 0.8925 eV to 1.3932 eV, representing a promising potential for efficient electron injection into the TiO2 conduction band. In summary, the four new dyes examined show notable promise for their application in DSSCs, and the theoretical approaches employed here provide a powerful framework for predicting the characteristics of other materials.
