Phase stability and comparative systemic analysis of Cs2AlAgI6 for optical and thermoelectric applications within DFT framework

Abstract

Using density functional theory (DFT) calculations, this research explores the potential of Cs₂AlAgI₆ for thermoelectric and optoelectronic applications. The elemental combination and crystal structure of Cs₂AlAgI₆ make it a promising contender for these applications. DFT allows for very accurate prediction of the electrical, structural, optical, elastic, thermodynamic, and thermoelectric characteristics of Cs₂AlAgI₆. Furthermore, Cs₂AlAgI₆ is implied to be stable, which is confirmed by the tolerance factor (0.96), formation energy (−2.85 eV), and elastic constants. In a more thorough examination of the WIEN2K code, we also look at thermodynamic and optical characteristics as well as thermoelectric characteristics. The predicted high absorption coefficient in the visible and ultraviolet range shows significant potential for the advancement of solar cells. This work lays the groundwork for future theoretical and practical investigations of Cs₂AlAgI₆, which might result in significant breakthroughs in thermoelectric and optoelectronic technologies and help to design non-toxic, inorganic perovskite solar cells.