The Structural, Optical, Electronic, and Thermoelectric Properties of Rare-Earth Halide Double Perovskite Cs2ErXCl6 (X = Ag, Au): A First-Principles Study for Optoelectronic and Thermoelectric Applications
摘要
In this study, we explore the structural, electronic, optical, and thermoelectric properties of rare-earth halide double perovskites Cs2ErXCl6 (X = Ag, Au) using the modified Becke–Johnson (mBJ) approach within the WIEN2k framework. The stability of both perovskites was confirmed through multiple stability parameters, including tolerance and octahedral factors, as well as their negative formation enthalpy values. The formation enthalpies of Cs2ErAgCl6 and Cs2ErAuCl6 are calculated as − 2.29 eV and − 2.0 eV, respectively, indicating their thermodynamic stability. Additionally, their tolerance factor values of 0.88 and 0.87 further confirm their structural stability. The mechanical properties demonstrated the stability of both perovskites, as they both satisfied the Born stability criteria. The Cauchy pressure values of 3.54 GPa for Cs2ErAgCl6 and 4.09 GPa for Cs2ErAuCl6 indicate ductile nature, with greater softness in Cs2ErAuCl6. The semiconductive nature for both HDPs is validated through band structures graphs with bandgap values of 1.07 and 1.50 eV for Cs2ErAgCl6 and Cs2ErAuCl6, respectively. Both materials show excellent optical transparency with low reflectivity, starting at 0.64 for Cs2ErAgCl6 and 0.53 for Cs2ErAuCl6, indicating their suitability for high-transmittance applications. As a result, the material system has a significant transmittance and could be utilized for high-transmittance application. Furthermore, thermoelectric results reveal p-type behavior in Cs2ErAgCl6 and n-type behavior in Cs2ErAuCl6 based on Seebeck coefficient trends. These findings highlight Cs2ErXCl6 (X = Ag, Au) as promising multifunctional materials for optoelectronic and thermoelectric technologies.