A Computational Study of Exploring the Potential of XNbO ₃ (X = Ag, Na) Perovskites for Thermoelectric and Photocatalytic Applications

A density function theory (DFT) based approach is used to examine physical properties of perovskites XNbO 3 (X = Ag, Na). This study conducts a complete first‐principles examination into the physical and photocatalytic characteristics of these perovskites, highlighting their potential for multiple energy‐related applications. The results indicate that AgNbO 3 and NaNbO 3 have maintain their cubic structures. The calculation of formation enthalpy (ΔH) along with tolerance factor (τ) supports the stability of cubic XNbO 3 (X = Ag, Na). Electronic band structures (BS) graphs and optical properties were determined using hybrid functional HES06 as well as modified Becke‐Johnson (mBJ) assumptions, which showed that XNbO 3 (X = Ag, Na) substances are semiconductors. According to this study, calculated indirect bandgap (E g ) values for NaNbO 3 and AgNbO 3 are 1.912/1.7 and 2.031/1.11 eV, correspondingly using HSE06/mBJ potential. The optical properties of AgNbO 3 and NaNbO 3 were also investigated; at zero energy, the observed values of real dielectric ε 1 (ω) are roughly 5.02 and 4.51, respectively. Furthermore, our analysis of thermoelectric (TE) characteristics showed that AgNbO 3 achieves ZT value of 1. The photocatalytic study demonstrates a high degree of suitability for processes involving water reduction. These findings demonstrate their perovskites for applications in photocatalytic TE and optoelectronic devices.