Predicting structural, optoelectronic and mechanical properties of germanium based AGeF3 (A = Ga and In) halides perovskites using the DFT computational approach

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 AGeF(3) (A = Ga and In) halides Perovskites using the density functional theory computational approach. The tolerance factor tau 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 angstrom for InGeF3 and 4.422 angstrom 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 AGeF(3) (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 AGeF(3) (A = Ga and In) halides Perovskites compounds can be deemed in photovoltaic and in modern semiconducting industries.

Automated summary

In this study, the structural, optoelectronic, and mechanical properties of germanium based AGeF(3) (A = Ga and In) halides Perovskites were predicted for the first time using density functional theory computational approach. The compounds were found to have good structural stability, semiconductor nature, and potential for optoelectronic applications.