Probing the Charge Density and Physical Properties of Perovskite‐Derived Alkaline Oxy‐Fluoride Compounds for Supercapacitor Applications

ABSTRACT This study investigates the electronic density profiles, thermodynamic, mechanical, optoelectronic, and structural properties of perovskite‐derived oxy‐fluoride XScO 2 F (X = Be, Mg, and Zn) compounds by employing the GGA‐PBE functional in DFT to determine their potential for use in supercapacitor (SC) applications. According to the exchange‐correlation approximation, there exist no band gaps in the GGA‐PBE calculations, for XScO 2 F (X = Be, Mg, and Zn) compounds. For further confirmation, the hybrid HSE06 approach has been employed, which delivered the same outcomes. These results indicate that the compounds are metallic and suitable for SC electrode materials. The compounds exhibit dielectric functions (7–16), high absorption (10 5 cm −1 ), and refractive indices (2.5–4.5) with peak values in the near‐UV regions. The thermodynamic properties are investigated by using the density functional perturbation theory (DFPT) function. The zero‐point energies of XScO 2 F (X = Be, Mg, and Zn) compounds are 0.1613, 0.3109, and 0.1413 eV, respectively; the change in zero‐point energies illustrates strong atomic interactions and bond strengths. As the temperature varies, the heat capacity ( C V ) for XScO 2 F (X = Be, Mg, and Zn) compounds reaches the Dulong‐Petit limits at 400, 600, and 400 K, respectively. Charge density evaluations of all compounds reveal covalent bonding between Be, Mg, Zn, Sc, O, and F atoms. According to mechanical properties (B/G > 1.75), the compounds are ductile in nature. The conductive and metallic natures of the compounds, along with their flexible ductile behaviors, highlight their suitability for SC applications.