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This research article investigates the structural, electronic, optical, and thermodynamic properties of chalcogenide double perovskites A2YTaSe6 (A = Ca, Sr, Ba) using density functional theory (DFT). The findings indicate that these compounds are stable in a cubic structure, exhibit semiconducting behavior with direct bandgaps, and demonstrate strong optical absorption suitable for solar cell applications. The study highlights their potential as environmentally friendly alternatives to lead halide perovski

Author

Aulia Sukma Hutama

Language

EN