Fluoroperovskites are regarded as the most promising candidates to satisfy the demand for optoelectronics and energy conversion devices. Therefore, the physical properties of novel Cu-based CuXF3(X = Ba, K) fluoroperovskites have been explored using density functional theory (DFT) calculations. These calculations indicate that both compounds are cubic within the space group Pm3m. The thermodynamic stability of CuBaF3 and CuKF3 has been confirmed by enthalpy formation calculations, which are −4.69 KeV/atom and −4.45 KeV/atom, respectively. The outcomes of three elastic coefficients, C11, C12, and C44, confirm mechanical stability. Both CuBaF3 and CuKF3 exhibit a ductile nature. The TDOS and PDOS investigations confirm the concentration of electrons in specific bands. Electronic band structures have discovered band gap values that range from 0.77 to 2.96 eV, making them extremely useful for optoelectronic and solar cell industries. Both CuBaF3 and CuKF3 exhibit high absorption coefficients, superior refractive indices, low reflectivity, and minimum electron energy loss. Thermodynamic properties such as compressibility, melting temperature, sound velocity, and Debye temperature are investigated. These combined structural, electronic, optical, mechanical and thermodynamic results show that both compounds are promising applicants for industrial uses, particularly in optoelectronics and solar cell technology. As a result, these findings can inspire further computational and experimental investigations.
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