Optimizing optoelectronic properties and energy harvesting potential of Co-doped LaFeO₃: A DFT-based investigation

In response to the growing demand for advanced optoelectronic materials, this comprehensive investigation explores the effects of Co substitution on LaFeO₃ using density functional theory. The study provides novel insights into the mechanical and optical properties of the doped structures. Structural stability is assessed through structural optimization, elastic stability tests, and enthalpy of formation calculations. The doped compounds exhibit significant improvements in electronic and optical properties, including enhanced thermal conductivity and reflectivity. Band structure analysis reveals metallic attributes and the Moss-Burstein effect, while magnetic property assessments indicate a decrease in magnetic moment due to Fe-Co degeneracy resulting from higher Co content. Mechanical analysis of elastic moduli B, G, and Y demonstrates enhanced durability and strength with metal-like conductivity, attributed to reduced anharmonicity. The study also highlights increased bond flexibility, suggesting potential applications in flexible electronics and UV light reflectors for effective shielding against photon radiation.