研究目的
Investigating the morphology and optical properties of thin films of the MAPI / MAPSI mixture to optimize their porosity and understanding the true geometric structure of the thiocyanate (SCN) groups in MAPSI.
研究成果
The addition of toluene in the synthesis stage improves the porosity of MAPI/MAPSI thin films. The presence of crystalline domains of both materials was verified. DFT calculations confirmed the axial geometry of SCN groups in MAPSI as the most stable configuration, supported by COHP, NCI, and ELF analyses.
研究不足
The study acknowledges that further analysis is necessary to draw more appropriate conclusions about the findings, particularly regarding the causes of the morphology improvement effect.
1：Experimental Design and Method Selection
The study involved the synthesis of MAPI/MAPSI thin films and their characterization using SEM, XRD, and optical analysis. DFT computational modeling was used to study the MAPSI structure.
2：Sample Selection and Data Sources
Thin films of the MAPI / MAPSI mixture were synthesized and characterized. The data sources include SEM images, XRD patterns, and diffuse reflectance measurements.
3：List of Experimental Equipment and Materials
SEM for morphology studies, XRD for structural analysis, and DRS for optical properties. Computational modeling was performed using the Quantum Espresso software package.
4：Experimental Procedures and Operational Workflow
The synthesis involved a toluene dripping technique to improve film porosity. SEM studies were conducted to observe morphology changes. XRD measurements were used to identify crystalline domains. Optical properties were evaluated using DRS spectra.
5：Data Analysis Methods
The Kubelka-Munk transform function was used for band gap estimation from DRS measurements. COHP, NCI, and ELF analyses were performed for DFT computational results.
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