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Abstract

This study mainly emphasis the fascinating features of inverse perovskites Na3AgO using density functional theory (DFT). Inverse perovskite (IP) Na3AgO structural features have been examined, and the space group and cubic structure of Pm-3m (221) have been confirmed. The experimental formulation and thermal stability of IP have been confirmed by the formation energy. Phonon dispersion curves were used to assess dynamic stability. The dynamic stability of the examined IP and the bonding strength against cubic structure deformation are confirmed by the lack of negative frequencies. The energy gap or the characteristics of semiconducting behaviour have been predicted by the electronic properties of Na3AgO with a band gap of 1.273 eV. In order to confirmthe viability of solar cells, the light-dependent properties have also been identified. Born stability criteria are also used to verify the mechanical stability, and additional elastic characteristics are identified in order to forecast the anisotropy, ductility, strength, and hardness. These anti-perovskites, which possess intriguing characteristics, have the potential to be effective materials for photovoltaic applications, as indicated by the analysed findings.