研究目的
To explore high-efficiency dye-sensitized solar cells (DSSCs) by designing and investigating five D-π-A type porphyrin dyes derived from SM315 with electron-rich units as donors.
研究成果
The designed porphyrin dyes exhibit enhanced light harvesting abilities, extended absorption spectra, and improved overall efficiency compared to SM315. S101 is identified as the most promising candidate with a predicted overall efficiency of 16.7%. The study provides valuable insights for the development of highly efficient DSSCs.
研究不足
The study is theoretical and does not include experimental validation of the designed dyes. The computational models may not fully capture all aspects of real-world DSSC performance.
1：Experimental Design and Method Selection:
The study employed density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to investigate the electronic and optical properties of the designed dyes.
2：Sample Selection and Data Sources:
Five porphyrin dyes with different electron-rich donors were designed based on SM
3：List of Experimental Equipment and Materials:
3 Computational tools including Gaussian 16 package and DMol3 code were used for simulations.
4：Experimental Procedures and Operational Workflow:
Ground-state geometries were optimized using B3LYP functional with LANL2DZ basis set. Absorption spectra were simulated via TD-DFT using TD-CAM-B3LYP functional. Solvent effects were considered using PCM model.
5：Data Analysis Methods:
Electron density difference maps, charge transfer parameters, and projected density of states were analyzed using Multiwfn 3.4 code.
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