K2Ag(Ga/In)Br6 lead-free HDPs: Investigation of the elastic, optoelectronic, optical coating, and thermal characteristics for thermoelectric and solar cells

Abstract

In this study, an investigation of the structural stability, elastic, optoelectronic, thermoelectric, optical thin-film coating, and thermodynamic properties of K2Ag(Ga/In)Br6 (lead-free halide double perovskites, HDPs) was performed using first-principles calculations. The optimized structural parameters are in good agreement with the available data. Furthermore, Goldsmith's tolerance factor indicates an ideal value for both double perovskites, ensuring the structural stability of the cubic perovskites, and the elasticity parameters were analyzed to ensure the mechanical stability of the cubic phase. Direct and reduced band gaps of 0.4524 eV and 1.064 eV with semiconductor behavior are found for K2AgGaBr6 and K2AgInBr6, respectively, through adoption of the modified Becke–Johnson potential scheme. The absorption coefficient, refractive index, and dielectric function, as some of the optical properties, in addition to the optical thin-film properties, are well discussed, and the values suggest that these materials are promising candidates for different devices, such as optoelectronic and photovoltaic energy devices. In terms of the thermodynamics, the HDPs display favorable characteristics across various temperature and pressure ranges. Additionally, we assessed the thermoelectric properties, considering the power factor, Seebeck coefficient, thermal and electronic conductivities, and figure of merit. The current predictions suggest that these lead-free halide double perovskites have strong potential for application in thermoelectricity and photovoltaics.