Ab initio exploration of A₂AlAgCl₆ (A = Rb, Cs): unveiling potentials for UV optoelectronic applications

In this study, we have explored the electronic and optical properties of A₂AlAgCl₆ (A = Rb, Cs), revealing their potential applications in UV devices. Our investigation demonstrates that Rb₂AlAgCl₆ and Cs₂AlAgCl₆ possess remarkable mechanical and thermodynamic stability, alongside direct band gaps of 4.25 eV and 4.20 eV, respectively. The optical properties, including the dielectric function, absorption coefficient, and reflectivity, underscore the suitability of these materials for UV device applications. This work serves as a foundational reference for future experimental endeavors aiming to leverage these characteristics for practical uses in scientific research.

The study utilizes first-principles calculations based on the Wien2k code, employing GGA-PBE and mBJ exchange–correlation functional to analyze the cubic structure of the space group Fm-3m. Detailed computational analyses were conducted to investigate the band structure, density of states, and optical properties, particularly focusing on Cs₂AlAgCl₆. This methodological approach not only confirms the materials' impressive stability and optical characteristics but also provides a robust framework for assessing their potential in UV technology applications. Our computational strategy offers insights into the effectiveness of these methodologies for future experimental validation and practical deployment in the research domain.