研究目的
To theoretically investigate eight new donor-p-acceptor organic dyes (M1–M8) for their potential in optoelectronic properties, focusing on their design through structural modification of the p-conjugated bridge of the reference molecule IC2, and to evaluate their photophysical and photovoltaic properties using DFT and TDDFT calculations.
研究成果
The study concludes that the designed dyes M1–M8, especially M7, show promising optoelectronic properties for DSSCs applications, with lower HOMO–LUMO energy gaps and better power conversion efficiency than the reference molecule IC2. The theoretical framework provides a new strategy for designing high-performance DSSCs materials.
研究不足
The study is theoretical and computational, lacking experimental validation of the designed dyes' performance in actual DSSCs. The accuracy of the predictions depends on the chosen DFT and TDDFT functionals and basis sets.
1：Experimental Design and Method Selection:
DFT and TDDFT calculations were performed using B3LYP, CAM-B3LYP, xB97XD, and M062X functionals to evaluate the photophysical and photovoltaic properties of the dyes. The conductor-like polarizable continuum model (CPCM) was used to check the solvent effect.
2：Sample Selection and Data Sources:
The study focused on eight new donor-p-acceptor organic dyes (M1–M8) designed through structural modification of the p-conjugated bridge of the reference molecule IC
3：List of Experimental Equipment and Materials:
Gaussian 09 program package was used for all computations. GaussView 5.0 was used to organize the input files. Output files results were interpreted using Avogadro, ChemCraft, GaussSum, and GaussView programs.
4：0 was used to organize the input files. Output files results were interpreted using Avogadro, ChemCraft, GaussSum, and GaussView programs.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: The optimization geometry of all compounds in the ground state, gas phase, and without symmetry constraints was done by DFT approach combined with B3LYP exchange–correlation function and 6-31 ? G (d,p) basis set. Frequency analyses were performed to confirm that the optimized structures are true local minima on potential energy surface.
5：Data Analysis Methods:
The approach for analyzing experimental data included statistical techniques and software tools such as Avogadro, ChemCraft, GaussSum, and GaussView programs.
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