Search

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. [ABSTRACT FROM AUTHOR]

The increasing research of advanced materials with tremendous compositional and structural degrees of variation, identifying and discovering new materials for a specific application is a challenging task. Here, we report for the first time the predicted structural, optoelectronic, and mechanical properties of germanium based AGeF3 (A = Ga and In) halides Perovskites using the density functional theory computational approach. The tolerance factor "τ" is computed for both the materials and is found to be 0.91 for InGeF3 and 0.89 for GaGeF3 which indicates the structural stability of these perovskites crystal structures. The optimized crystal structural parameters for both the compounds are found to be 4.476 Å for InGeF3 and 4.422 Å for GaGeF3 by performing the fit using Birch–Murnaghan for the unit cell energy verses unit cell volume. Using the optimized lattice constants all the basic physical properties are computed. From the results of electronic properties it is determined that both the compounds depict a semiconductor nature with having an indirect (R-M) band gap of 1.48 eV for InGeF3 and 0.98 eV for GaGeF3. To explore the potential of these selected compounds the optical properties within the energy range of 0 eV up to 40 eV incident photon are computed for the prospective optoelectronic applications. Moreover, the mechanical properties for both the materials are computed using the IRelast package and the values of cubic elastic parameters estimates that AGeF3 (A = Ga and In) halides Perovskites are mechanically stable, hard to scratch, ductile and anisotropic. We are fully confident on the precision and accuracy of our reported results and reveals that the applications of germanium based AGeF3 (A = Ga and In) halides Perovskites compounds can be deemed in photovoltaic and in modern semiconducting industries. [ABSTRACT FROM AUTHOR]