DFT Insights on the Future Prospects of Ba2PrXO6 (X = Ir, Pt) Double Perovskites for High-Energy Applications

Double perovskites are promising for solar cells, thermoelectric generators, and renewable energy due to their stability, eco-friendly nature, lack of lead, and high performance. This study uses first-principles calculations to examine the structural, dynamical, elastic, and optoelectronic properties of Ba₂PrXO₆ (X = Ir, Pt) with WIEN2k code. The ferromagnetic (FM) state is more stable than the non-magnetic (NM) state for both compounds, with Ba₂PrIrO₆ having formation energy of − 1.354 being slightly more stable than Ba₂PrPtO₆ with formation energy of − 1.258. Both compounds are dynamically and mechanically stable with C11 values of 305 for Ba2PrIrO6 and 322 for Ba2PrPtO6, ductile, anisotropic, resistant to plastic deformation, and exhibit ionic bonding and central force crystal characteristics. Electronic band structure calculations reveal that Ba₂PrIrO₆ behaves as a metal in both spin channels with PBE but shows direct bandgap semiconductor behavior for the spin-down channel (1.51 eV) with PBE-mBJ. Ba₂PrPtO₆ is identified as an indirect bandgap semiconductor by both methods. Both compounds show significant electronic transitions in the UV spectrum, indicating potential for UV absorption applications.