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Density functional theory

Multifunctional Double Perovskites for Solar Energy Harvesting: Photovoltaic, Photocatalytic, and Thermoelectric Pathways

Researchers at Mohammed V University Rabat have utilized density functional theory to examine the photovoltaic, photocatalytic, and thermoelectric performance of five multifunctional vacancy-ordered double perovskites: Cs2TiI6, Cs2GeI6, Cs2SeI6, Cs2SnI6, and Cs2TeI6. The study found that these materials have promising prospects for next-generation energy solutions, with Cs2TiI6 being a good choice