Understanding the mechanical, opto-electronic, and thermoelectric properties of lead-free Silver based perovskites Cs2YAgX6 (X=Cl, Br, I): A computational study

Abstract

The magnificent and diversified optoelectronic, thermoelectric, and mechanical capabilities of double perovskites (DPs) have made them an emergent material in optoelectronics. This study performs a DFT technique for examining the structural, optoelectronic, and thermoelectric properties of halide-based double perovskite Cs2YAgX6(X = Cl, Br, I) compounds. When halogens are switched from Cl to I, the lattice parameter of these compounds which are members of the cubic family increases. The enthalpy of formation, tolerance factor, and Pugh's ratio are utilized to validate structural stability. Pugh's ratio explains the ductile nature of the compounds under scrutiny Due to their wide bandgap (4.90 eV, 4.70eV, and 4.11eV), Cs2YAgX6(X = Cl, Br, I) double perovskites are intriguing options for optoelectronic devices, owing to a detailed analysis of their optoelectronic properties. The assessed power factor and thermal conductivity yield in high merit values (0.94–0.96) reveal the material's potential for thermoelectric devices. These examinations establish a comprehensive awareness of these materials for future use.