Study of the structural, electronic, optical, and elastic properties of NaSrAt3 perovskites using density functional theory (DFT) with GGA formalism

The structural, electronic, optical and elastic properties of the NaSrAt3 perovskite were studied through Density Functional Theory (DFT) using the GGA formalism. NaSrAt3 has for lattice parameters obtained are 5.15 Å. The gap energy is 0.762 eV and is indirect on the Γ-R path of the Brillouin zone. The valence band is characterized by the 1s state of At and the conduction band by the 4p state of Na, 2s of Sr and 4p of Sr. The charge density shows a probable bond between atoms Na and At and between atoms Sr and At. Light passing through the material is likely to be slower to propagate and be deflected in IR and visible. From 2 eV to 10 eV, NaSrAt3 has a real refractive index n(ω) practically zero and the optical conductivity σ(ω) is high from 0 eV to 4 eV and low from 4 eV to 10 eV indicating that electron transport occurs from 0 eV to 4 eV. The studied elastic properties show that NaSrAt3 has a high fragility but stable. It has an isotropic character and low and slightly rigid hardness. It has ionic bonds. The resulting melting temperature is high. As many properties to affirm that NaSrAt3 can be used in photovoltaic cells and other electronic devices.