Halide Double Perovskites CsPdBrI with Tunable Bandgaps for Solar Cells.

Inorganic lead-free vacancy-ordered double perovskites with the chemical formula ABX are promising candidates to overcome Pb-based organic-inorganic perovskite's toxicity and instability issues. We designed the mixed-halide double perovskites CsPdBrI by halogen anions substitution. The structure, stability, and electronic and photoelectric properties were explored using density functional theory (DFT).