The comparative investigations of structural, optoelectronic, and mechanical properties of AgBeX₃ (X = F and Cl) metal halide-perovskites for prospective energy applications utilizing DFT approach

In the twenty-first century, a key focus is the search for materials that hold promise for energy generation and storage. Solar energy, with its abundant availability and minimal impact on the environment, stands out as one of the most important renewable energy sources. Metal halide perovskites have emerged as a fascinating group of materials that offer significant advantages for various photovoltaic and optoelectronic applications. The calculated "τ" values for AgBeX₃ (X = F and Cl) metal halide perovskites are found to be 1.007 for AgBeF₃ and 0.9 for AgBeCl₃, indicating the stability of both materials in the cubic perovskite structure. The band structure and density of states reveal a strong correlation in the electronic properties, indicating that AgBeCl₃ is an indirect large band gap semiconductor with a band gap of 3.25 eV from M–Γ. On the other hand, AgBeF₃ is an insulator with an indirect band gap of 4.25 eV from X–Γ. Both the AgBeX₃ (X = F and Cl) metal halide perovskite compounds were subjected to mechanical analysis, revealing their ductile nature, stability, resistance to scratching, and anisotropic properties. The comprehensive examination of the optical properties reveals that these metal halide perovskites exhibit exceptional characteristics, making them highly suitable for a diverse array of optoelectronic applications. Their unique optical and electronic properties position them as an excellent material family for various optoelectronic devices. Based on the findings from the research, we recognize the potential applications of these selected materials in energy generation and storage devices.