研究目的
To further enhance the long-term stability of porphyrin-based dye-sensitized solar cells (DSSCs) without losing their high efficiency by theoretically investigating porphyrin sensitizers based on the champion dye SM315 but differing in the anchoring groups.
研究成果
Porphyrin dyes with hydantoin and barbituric acid anchoring groups show stronger adsorption stabilities and superior or comparable charge separation and injection, light harvesting ability, and conduction band energy shift compared to SM315. These results suggest the potential of these anchoring groups to improve DSSC performance.
研究不足
The study is theoretical and lacks experimental validation. The computational models may not fully capture all real-world conditions affecting DSSC performance.
1：Experimental Design and Method Selection:
DFT/TDDFT calculations were used to investigate the electronic structure, spectrum, excitation, and intramolecular electron transfer of porphyrin dyes.
2：Sample Selection and Data Sources:
Porphyrin dyes based on the champion dye SM315 but differing in the anchoring groups were selected.
3：List of Experimental Equipment and Materials:
Gaussian 09 package for DFT/TDDFT calculations, SIESTA ab initio package for optimizing dye@(TiO2)48 systems.
4：Experimental Procedures and Operational Workflow:
Geometry optimization at the B3LYP/6-311G** level, frequency calculations, electronic absorption spectra calculation at the TD-PCM-CAM-B3LYP/6-311G** level, and optimization of dye@(TiO2)48 systems.
5：Data Analysis Methods:
Energy decomposition analysis (EDA), charge decomposition analysis (CDA), and calculation of exciton binding energy (Ecoul).
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