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Halide double perovskite semiconductors such as Cs2AgBiBr6 are widelyinvestigated as a more stable, less toxic alternative to lead-halideperovskites in light conversion applications including photovoltaics andphotoredox catalysis. However, the relatively large and indirect bandgap ofCs2AgBiBr6 limits efficient sunlight absorption. Here, we show that controlledreplacement of Bi3+ with Fe3+ via mechanochemical synthesis results in aremarkable tunable absorption onset between 2.1 and ~1 eV. Our first-principlesdensity functional theory (DFT) calculations suggest that this bandgapreduction originates primarily from a lowering of the conduction band uponintroduction of Fe3+. Furthermore, we find that the tunability of theconduction band energy is reflected in the photoredox activity of thesesemiconductors. Finally, our DFT calculations predict a direct bandgap when>50% of Bi3+ is replaced with Fe3+. Our findings open new avenues for enhancingthe sunlight absorption of double perovskite semiconductors and for harnessingtheir full potential in sustainable energy applications.

Conduction band tuning by controlled alloying of Fe into Cs2AgBiBr6 double perovskite powders