Structural, electronic, and optical properties of vacancy-ordered double perovskite Cs2XCl6 (X=Se, Ge, and Mn) for photocatalytic applications are investigated using first-principles calculations

Puntos clave

• The vacancy-ordered double perovskite Cs2XCl6 shows promising properties for photocatalytic applications.
• Key findings reveal significant insights into its structural, electronic, and optical properties.
• Analysis using first-principles calculations highlights detailed characteristics beneficial for photocatalysis.
• Implications suggest these materials could enhance efficiency in light-driven chemical reactions.