Abstract
Herein, halide double perovskites (HDPs) Rb2InAsCl6 and Rb2InAsBr6 are reported for their physical characteristics by employing DFT. The analysis of tolerance factor (τG) and enthalpy of formation (ΔH) revealed the geometrical and thermodynamical stability. Both HDPs show direct bandgap with bandgap of 0.76 eV for Rb2InAsCl6 and 0.19 eV for Rb2InAsBr6. This low bandgap behavior is mainly originated from a collective effect of In-4p, As-5p and Cl/Br-3p/4p states. Further, low optical threshold absorption energy values indicate the optimal amount of optical conductivity in infrared and visible region of light indicating the suitability of considered HDPs for low bandgap optoelectronics. In addition, figure of merit (ZT) for both HDPs is reported greater than 0.8 at room temperature. Presented study exemplifies the importance of exploring various cationic combinations in HDPs in an effort to obtain suitable contenders for advanced technological applications including IR sensors, TEGs, and optical filters.
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