Unlocking the photocatalytic applications by investigating physical properties of JHfO3 (J = Na, K, Rb, and Cs) perovskites: a computational study

Abstract

Perovskite oxides greatly increase photocatalytic activity, despite the difficulties in creating effective photocatalysts for water splitting. The creation of inexpensive, earth-abundant photocatalysts for highly effective water splitting is crucial. By employing density functional theory (DFT) computations, we demonstrate that JHfO₃ (J = Na, K, Rb, and Cs) perovskite oxides have increased photocatalytic performance. These materials, which are indirect bandgap semiconductors, exhibit bandgap energies of 4.31, 4.28, 4.16, and 3.92 eV for Na, K, Rb, and Cs, accordingly. The band gap energies of JHfO₃ are supported by its electronic properties, making it suitable for photocatalytic applications. Effective light absorption (260,370.68 cm⁻¹ at 16.49 eV, 494,595.35 cm⁻¹ at 22.51 eV, 428,452.17 cm⁻¹ at 19.84 eV, and 412,577.81 cm⁻¹ at 16.55 eV), strong anisotropy (1.942, 1.133, 0.627, 0.112) GPa, and reflective (0.30, 0.56, 0.56, and 0.58 at 23.87, 23.94, 23.49, and 22.92 eV) qualities are all observed by optical inquiry, and these characteristics are encouraging for photocatalysts. Mechanical properties are also calculated which confirms the stability. The material's strong thermodynamic properties are highlighted by its high Debye temperature (429.562, 446.584, 421.622, 370.288) K, and melting point (780.425, 8210.738, 919.168, 986.501) K, which are responsible for its stability under a variety of circumstances. By highlighting JHfO₃'s adaptable qualities and creative potential, this study paves the way for future developments in water-splitting technologies and other photocatalytic uses.