Structural Stability, Electro-Optical Modulation and Photocatalytic Response of NaTaO 3 Cubic Perovskite Under Non-Ambient Conditions

Abstract NaTaO₃, being stable cubic perovskite material, offers excellent structural stability, electronic and optical properties and is a potential candidate for photocatalysis. Particularly, it is important to investigate its structural stability and photocatalysis response under extreme pressure. The electronic band structure of NaTaO₃ is indirect in nature and its band gap increases under pressure, while preserving its topology. DOS of this material demonstrated hybridization among different states and relative shifting of filled valence state to lower energies, making it more stable under pressure. An inclusive study of elastic parameters reveals that NaTaO₃ possesses anisotropic mechanical characteristics, and its brittle nature changes to ductile with pressure. Poisson’s ratio lying between 0.23 and 0.32 suggested an ionic and metallic mix inter-atomic bonding. Optical properties shifted toward ultraviolet region, due to widening of electronic band gap. More positive VB potential, as a function of pressure, demonstrated increasing oxidizing capability of NaTaO₃, essential to generate hydrogen energy. Shifting of its band gap in UV region suggests this material as a potential candidate for high power optoelectronic devices.