研究目的
Investigating the functionalization of Acrolein on the Nickel-doped Zn6O6 (A-NiZn5O6) nanocluster with different adsorption configurations as the π conjugated bridging in dye-sensitized solar cells (DSSC) compared with the anchoring group [6,6] - phenyl-C61-butyric acid methyl ester (PCBM).
研究成果
The C interaction site of A-NiZn5O6 with a small band gap built it a promising nanocomposite in photovoltaic applications than other dyes. The chemical reactivity parameters such as electrophilicity, chemical hardness, and electron accepting power proved that the C site of A-NiZn5O6 has high conversion efficiency. Absorption over a wide range of wavelengths due to the intramolecular π-π* interaction, extending into the near-IR region due to a small HOMO-LUMO energy gap proved that the C site is harvesting a large fraction of the solar spectrum, which in turn produces a high photocurrent and thus highly efficient solar cell performance than M1 and M2 dyes.
研究不足
The study is based on theoretical calculations and simulations, which may not fully capture all real-world conditions and interactions. Experimental validation is needed to confirm the findings.
1：Experimental Design and Method Selection:
The geometrical framework of NiZn5O6 and A-NiZn5O6 were optimized using the B3LYP/6-31G exchange-correlation functional method with 6-31G (d,p) basis set using the Gaussian 09 program. The TD-DFT computations were employed to evaluate the excitation energy, UV-Vis electronic transition, light harvesting ability and oscillator strength of photosensitizer at CAM-B3LYP/6-31G level.
2：Sample Selection and Data Sources:
The samples used in the experiment are NiZn5O6 and A-NiZn5O6 nanoclusters with different adsorption configurations (C, M1 & M2).
3：2).
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Gaussian 09 program for DFT/TD-DFT calculations, Gauss sum program for DOS results.
4：Experimental Procedures and Operational Workflow:
The HOMO/LUMO energies were analyzed at the B3LYP/6-31G level with optimized structures. The dipole moment, chemical parameters and polarizability were predicted from the B3LYP/6-31G functional in Gaussian 09 program. Molecular electrostatic potential (MEP) analysis and Mulliken charge distribution of each atom in the various sites of A-NiZn5O6 were also investigated by the Gaussian 09 program.
5：Data Analysis Methods:
The adsorption energy (Ead) of Acrolein on the NiZn5O6 at different configurations is represented by a specific equation. The frontier molecular orbital analysis, density of states, global reactivity descriptors, and vibrational analysis were performed to analyze the data.
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