Theoretical investigation of the functional and photocatalytic properties of Li 2 TiX 6 (X = Cl, Br, and I) double perovskites using density functional theory

Key Points

• This research aims to explore the photocatalytic capabilities of Li2TiX6 materials with varying halogens using computational methods.
• Utilized density functional theory (DFT) for analysis.
• Employed VASP framework to simulate material properties.
• Examined the functional and photocatalytic characteristics of Li2TiX6 (X = Cl, Br, I).
• Identified Li2TiX6 as a promising photocatalyst with high efficiency.
• Showed variations in photocatalytic properties based on different halogens (Cl, Br, I).