研究目的
To improve the photoinduced intramolecular charge transfer in metal-free organic dyes for use in dye-sensitized solar cells (DSSCs) by studying the electronic properties of quercetin (Q)–π–cyanoacrylic acid (CNA) dye molecules using heteroaromatic rings as π-linkers.
研究成果
The study concludes that the functionalized quercetin is an effective chromophore for intramolecular charge transfer (ICT), offering enhanced electron injection from the dye to the conduction band of TiO2 in DSSCs. Among the 14 dyes considered, dye FF3 is predicted to be better suited for potential use in DSSC applications due to its maximum absorption wavelength, higher light harvesting efficiency (LHE), and smaller exciton binding energy (EBE).
研究不足
The study is purely theoretical and does not involve experimental validation of the designed dyes in actual dye-sensitized solar cells. The computational methods and models used may have inherent limitations in accurately predicting all aspects of dye performance in real-world applications.
1：Experimental Design and Method Selection:
The study employs Time-Dependent Density Functional Theory (TDDFT) with dimethyl sulfoxide (DMSO) as solvent to predict excitation energy, absorption wavelength, oscillator strength, light harvesting efficiency, and exciton binding energy of the dyes.
2：Sample Selection and Data Sources:
The study focuses on quercetin (Q)–π–cyanoacrylic acid (CNA) dye molecules with various heteroaromatic rings as π-linkers.
3：List of Experimental Equipment and Materials:
The theoretical calculations are performed using Gaussian03 and viewed using GaussView03 software. The absorption spectra are simulated using the SWizard program, Revision
4：Experimental Procedures and Operational Workflow:
The dyes are optimized in the ground state by using Density Functional Theory (DFT) at the B3LYP/6-31G(d,p) level. The geometrical parameters are analyzed to elucidate the possibilities of charge transfer within the molecule and with the semiconductor surface.
5：Data Analysis Methods:
The absorption spectra and electronic transitions of the dyes are simulated using the SWizard program. The frontier molecular orbital energies are used to understand the charge transfer in the dyes, semiconductor, and electrolyte based on the energy level diagram.
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