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

Abstract

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.