1：Experimental Design and Method Selection:

The study combined computational, thin-film deposition, and characterization approaches to investigate CsBi3I10 as a photovoltaic absorber. Theoretical calculations predicted the crystal structure, which was then verified experimentally.

2：Sample Selection and Data Sources:

CsBi3I10 thin films were prepared using a one-step coating procedure with CsI and BiI3 in a solvent mixture of DMF/DMSO.

3：List of Experimental Equipment and Materials:

Materials included CsI and BiI3 from Sigma-Aldrich, FTO conducting glass, TiO2 paste (Dyesol 30 NR-D), and Spiro-OMeTAD. Equipment included a spin-coater, UV/O3 cleaner, SEM, XRD, UPS, UV–vis–NIR spectrophotometer, and solar simulator.

4：Experimental Procedures and Operational Workflow:

The CsBi3I10 precursor was spin-coated on FTO substrates with TiO2 layers, annealed or solvent annealed at various temperatures, and characterized. Solar cells were fabricated with a structure of glass/FTO/c-TiO2/m-TiO2/CsBi3I10/Spiro-OMeTAD/Ag.

5：Data Analysis Methods:

XRD for crystal structure, SEM for morphology, UPS and UV–vis for energy band structure and optical properties, J–V curves for solar cell performance, and C–V for junction quality.