研究目的
Investigating the structural modification as a strategy in the competition between porphyrin dye and perovskite solar cells, focusing on the dynamics to kinetics of the photovoltaic processes.
研究成果
Molecular engineering of the porphyrin-based dyes and AZn(COOH)3 perovskites shows that porphyrin monomers/dimers have improved spectroscopic behavior, while perovskites show efficient coupling with TiO2, facilitating electron injection. The IPCE of porphyrins is especially affected by p-conjugation and light-harvesting ability, whereas in perovskites, the Gibbs energy change of electron injection is the main factor in determining the energy conversion efficiency.
研究不足
The study is limited to theoretical calculations and simulations without experimental validation. The focus on specific porphyrin and perovskite structures may not cover all possible variations in solar cell materials.
1：Experimental Design and Method Selection:
Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were used to evaluate the excited state properties. NBO analysis was performed at the B3LYP/6-311++G(d,p) level of theory.
2：Sample Selection and Data Sources:
The study focused on porphyrin-based dyes and AZn(COOH)3 perovskites.
3：List of Experimental Equipment and Materials:
Gaussian 03 was used for optimizing the dye and perovskite structures. The Multiwfn program was used for obtaining the charge transfer distance and the overlap of e-h distribution.
4：Experimental Procedures and Operational Workflow:
The geometry of the studied porphyrin-based dyes and AZn(COOH)3 perovskites was optimized. Quantum chemistry indices, charge transfer distance, and the overlap of e-h distribution were computed.
5：Data Analysis Methods:
The dynamics and kinetics of the photovoltaic parameters were calculated according to previous studies.
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