研究目的
To investigate the effect of thiophene derivatives acting as acceptors on the properties of the sensitizers in p-type dye-sensitized solar cells (DSSCs).
研究成果
The study demonstrates that replacing thiophene with DMPZT-1 as an acceptor in p-type dyes can significantly improve their performance in DSSCs by enhancing light absorption and reducing energy gaps. The additional -A-π-A chain in D-(A-π-A)2 structures further improves the dyes' performance.
研究不足
The study is theoretical and lacks experimental validation. The choice of functionals and basis sets may affect the accuracy of the results.
1：Experimental Design and Method Selection:
Density functional theory (DFT) and time-dependent DFT (TD-DFT) methods were employed to optimize geometrical structures and obtain electronic and absorption characters of the dyes.
2：Sample Selection and Data Sources:
Eight p-type dyes with D-A-π-A or D-(A-π-A)2 structures were designed, focusing on thiophene derivatives as acceptors.
3：List of Experimental Equipment and Materials:
Quantum chemical program Gaussian 09 was used for calculations.
4：Experimental Procedures and Operational Workflow:
Equilibrium geometry of the molecules was optimized at the (U)B3LYP/6-31G** level, and solvent effects were included using ethanol as the solvent with the polarized continuum model (PCM).
5：Data Analysis Methods:
The electronic and absorption characters were analyzed using TD-DFT with various functionals to simulate the electronic absorption spectra.
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