Electronic and Photocatalytic Behavior of Cs2AgBiBr6: A DFT Approach

Exploring new materials for energy production and environmental recovery is a major 21st-century challenge. Metal halide perovskites have emerged as promising candidates due to their tunable bandgap, strong light absorption, and excellent optoelectronic properties. Lead halide perovskites (e.g., CH₃NH₃PbX₃) exhibit high performance but face instability and toxicity issues. As an alternative, lead-free double perovskites (A₂MIMIIIX₆), such as Cs₂AgBiBr₆, combine high stability with low toxicity. Cs₂AgBiBr₆ shows favorable characteristics for photocatalytic and optoelectronic applications, including efficient dye degradation and CO₂ reduction. Recent studies report structural, electronic, and photocatalytic improvements, particularly in heterojunction configurations. This work investigates the structural, electronic, and photocatalytic properties of Cs₂AgBiBr₆ using experimental methods and DFT simulations, focusing on Rhodamine-B degradation.