Exploring the A-Site Chemistry of A 2 LiTlCl 6 (A= K, Rb, and Cs) Double Perovskites: Structural Stability, Electronic Structure, and Transport Properties

Key Points

• The research aims to understand the electronic structure and transport properties of A2LiTlCl6 double perovskites with different A-site cations.
• Conducted first-principles calculations to analyze materials properties
• Examined structural stability, optical, and thermoelectric characteristics
• Compared properties across different A-site elements (K, Rb, Cs)
• Identified distinct electronic structures based on the A-site cations
• Revealed improved thermoelectric performance in certain compositions
• Noted structural stability across the examined halide perovskites