Abstract
Halide double perovskites represent a diverse class of materials, with wide range of properties and functionalities which opens up opportunities for innovation in various technological applications. In this study, we present a broad theoretical exploration of K2InAg(F/Cl/Br/I)6, halide double perovskites (HDPs) using Density Functional Theory focusing on its prospect for advanced solar cell applications and thermoelectric device design. We can tailor the material's band gap and thermoelectric efficiency by changing the halide atoms (F/Cl/Br/I) of the halide double perovskite. The HDPs K2InAg(Cl/Br/I)6 exhibits a bandgap of 2.69, 1.82 and 0.66 eV. The mechanical properties calculation shows that the studied compound is mechanically stable showing anisotropic behavior and ductile in nature. Moreover, our calculations reveal a promising thermoelectric efficiency of 1.29, 1.45 and 2.19 at room temperature for K2InAg(Cl/Br/I)6, suggesting its viability for waste heat recovery and power generation. Furthermore, our analysis using SCAPS-1D also indicates a noteworthy solar power conversion efficiency of 21.88 % for K2InAgBr6. This study provides a bird's-eye view of the theoretical analysis of these halide double perovskite compounds.
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