Structural, electronic, optical, and elastic properties of Cs2LiSbX6 (X = F, I): Insights into their potential for technological applications

This study examines the structural, electronic, optical, and elastic properties of Cs₂LiSbX₆ (where X is F and I) materials to evaluate their potential for future technological advancements. The structural analysis verifies their stability and determines their lattice parameters and cohesive energy. Cs₂LiSbF₆ has a larger indirect bandgap of 5.23 eV, while Cs₂LiSbI₆ has a smaller indirect bandgap of 2.15 eV. The optical properties show that Cs₂LiSbF₆ has an optical conductivity of 5360 Ω⁻¹cm⁻¹ and absorption is 150.70 cm⁻¹. Analyzing the electron energy loss function reveals these materials' ability to manipulate light like metals. Cs₂LiSbF₆ shows strong resonance in the ultraviolet (UV) light range, while Cs₂LiSbI₆ exhibits plasmonic resonance properties across a broader range of wavelengths. Cs₂LiSbF₆ is more rigid in terms of elasticity, making it suitable for applications requiring durability. Cs₂LiSbI₆ is moderately elastic, which is advantageous for flexible devices. These differing properties make these materials complementary. Cs₂LiSbF₆ is ideal for high-energy UV applications, while Cs₂LiSbI₆ is better suited for visible light technologies. This study provides valuable information for the potential use of these materials in future optical and energy devices.