Investigation of structural, optoelectronic, and transport properties of A2AuSbZ6 (A = Na, K, and Z = F, Cl) double perovskites for energy conversion applications

Halide-based double-perovskites have shown significant promise as compounds that can contribute to producing renewable energy. Their unique properties and characteristics allow them to address the issues of energy shortages. This study examined the physical properties of A2AuSbZ6 (A = Na, K, and Z = F, Cl) double perovskite halides, using first-principles calculations, which could apply to renewable energy devices. Thermoelectric and solar cell devices could benefit from these investigations. Goldschmidt's tolerance and octahedral factors demonstrate the structural stability of the studied halides. The values for the band gap of Na2AuSbF6, Na2AuSbCl6, K2AuSbF6, and K2AuSbCl6 are 1.30, 0.67, 1.26, and 0.96 eV, respectively. We have investigated the optical properties of incoming photons in the 0-6 eV energy range. The compounds under investigation exhibit transparency, significant light absorption, and minimal loss in the visible spectrum. Furthermore, the transport properties have been computed to demonstrate their potential for thermoelectric applications. The investigated perovskites exhibit relatively high ZT and power factor values. These findings indicate that these perovskites will greatly benefit future green energy sources.