Abstract
Herein the first-principle modeling within the DFT framework is used to investigate the structural, optoelectronic, elastic, and thermoelectric properties of BaMF3 (M = Ag and Cu) ternary halide Perovskites compounds. The computed tolerance factors for BaAgF3 and BaCuF3 are 0.919 and 0.991 respectively, indicating that the cubic crystal phase of these selected compounds is thermodynamically and mechanically stable. It is found that both the compounds are structurally stable according to the Birch-Murnaghan fit curve for optimization. The IRelast package is used for investigating the elastic properties of both cubic compounds and the findings show that these compounds are mechanically stable, scratch-resistant, ductile, anisotropic, and resistant to plastic deformation. The Trans-Blaha modified Becke-Johnson (TB-mBJ) approximation is employed to determine electronic properties with accuracy and precision. The electronic-band structure analysis depicts a narrow band gap semiconductor nature of BaAgF3 and BaCuF3 compounds which displays indirect band gaps of 0.2 eV for BaAgF3 and 0.3 eV for BaCuF3 at the high symmetrical points from (Γ–M). Furthermore, the computations of total densities of states (TDOS) and partial densities of states (PDOS) are carried out to determine how different states contribute to the various band structures. The optical characteristics of BaAgF3 and BaCuF3 are comprehensively examined in 0–40 eV energy ranges. The selected materials possess high optical conduction and absorption coefficients at the high level of photon energies and show transparency at low incident photon energy ranges. The investigations of optical properties led us to the conclusion that BaAgF3 and BaCuF3 are suitable to use in high-frequency UV devices. The thermoelectric properties show that both materials hold high-power factors, electrical conductivity, and figures of merit (ZT), indicating that they are good thermoelectric materials. This is the first theoretical computational systematic analysis of structural, optoelectronic, elastic, and thermoelectric properties of BaMF3 (M = Ag and Cu) that will be experimentally validated to our knowledge.