Tailoring the Optoelectronic, Photocatalytic, Thermoelectric and Thermodynamic Properties of Halides Li2InBiX6 (X = Cl, Br, I) for Energy Conversion: A DFT Study
This DFT study demonstrates that the double perovskite halides Li2InBiX6 (X = Cl, Br, I) are thermodynamically stable semiconductors with direct bandgaps and strong visible-light absorption, making them promising candidates for combined optoelectronic, thermoelectric, and photocatalytic water oxidation applications in energy conversion.