DFT-based analysis of structural, electronic, optical, mechanical, and thermodynamic characteristics of Rb2YAuX6 (X = Br, Cl) double perovskites for energy conversion applications
DOI:
https://doi.org/10.31349/RevMexFis.72.040501Keywords:
Double perovskites, Ab initio calculations, FP-LAPW, TB-mBJ, Optical, ThermodynamicAbstract
We investigated the potential of the double perovskite halides Rb2YAuX6 (X = Br, Cl) for renewable energy applications using density functional theory (DFT) with the full-potential linearized augmented plane wave (FP-LAPW) method. These compounds are structurally stable in the cubic Fm-3m phase and demonstrate excellent mechanical strength. Electronic structure calculations revealed that the compounds are indirect band gap semiconductors, with energy gaps ranging from 1.58 to 2.01 eV when using the PBE-GGA approximation, and from 3.49 to 3.70 eV when using the TB-mBJ potential. Optical analysis shows strong ultraviolet (UV) absorption and low reflectivity in the visible range. We estimated the thermodynamic properties as a function of temperature using the quasi-harmonic Debye model. Key thermal parameters, including entropy, specific heat capacity, and the Debye temperature, were calculated to evaluate thermal stability at high temperatures. These results are crucial for evaluating the suitability of Rb2YAuX6 (X = Br, Cl) compounds for use in industrial and high-temperature environments. This work represents the first predictive theoretical investigation of these materials, as no prior experimental or computational studies have been conducted on them. Our findings suggest that these double perovskites could be ideal for next-generation photovoltaic and energy harvesting applications.
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