DFT insight on stability, optoelectronic, and thermoelectric features of Na3XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications
Murefah Mana Al‐Anazy,
Ahmad Ayyaz,
G. Murtaza
et al.
Abstract:The structural stability, elastic, optoelectronic, and thermoelectric characteristics of anti‐perovskites Na3XO (X = Cu, Ag) have been studied using density functional theory (DFT). The computed formation energy suggests these materials' potential synthesis and thermal stability. The structural and elastic properties of Na3CuO and Na3AgO anti‐perovskite compounds were analyzed using the Perdew–Burke–Ernzerhof (GGA‐PBE) generalized gradient potential approximation. The electronic and thermoelectric properties a… Show more
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