Ab initio Study of Halide Double Perovskite Cs,NaAIX (X=Br,I) for Optoelectronics and Cs2NaAIX (X=Br,I) Thermoelectric Materials

Halide double perovskites represent a diverse class of materials, allowing researchers to explore a wide range of properties and functionalities. This diversity opens up opportunities for innovation in various technological applications. They can exhibit tunable bandgaps by adjusting the composition of halide ions. We present a broad theoretical exploration of Cs,NaAl(Br/I),, focusing on its prospect for advanced optoelectronic applications and thermoelectric devices. Utilizing computational simulations, we analyze the band structure, optical properties, and thermoelectric performance of this compound to determine its effectiveness in energy conversion. Cs,NaAlI, exhibits a bandgap of 2.4 eV. Moreover, our calculations reveal a promising thermoelectric efficiency of 1.006 and 1.32 at room temperature for Cs2NaAl(Br/I)。, suggesting its viability for waste heat recovery and power generation.