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초록·키워드
Halide double perovskites have recently attracted attention as stable and environmentally benign alternatives to lead based perovskites for optoelectronic and energy applications. However, detailed insights into their stability, electronic structure, and multifunctional properties remain limited. In this study, the physical properties of Rb<sub>2</sub>AlInX<sub>6</sub> (X = Cl, Br) were systematically examined by first-principles calculations. The structural stability of both compounds was confirmed through formation enthalpy, tolerance factor (<i>τ</i> <sub>G</sub>), octahedral factor (<i>µ</i>), and octahedral misfit (Δ<i>µ</i>), all of which fall within the accepted stability ranges. Both Rb<sub>2</sub>AlInCl<sub>6</sub> and Rb<sub>2</sub>AlInBr<sub>6</sub> crystallize in the cubic <i>Fm</i>3<i>m</i> phase with optimized lattice constants of 20.37 and 21.43 bohr, respectively. Electronic structure analysis identifies both Rb<sub>2</sub>AlInCl<sub>6</sub> and Rb<sub>2</sub>AlInBr<sub>6</sub> as semiconducting with calculated bandgaps of 2.85 eV and 1.90 eV, respectively, underscoring their potential for optoelectronic applications. Mechanical stability, verified <i>via</i> Born criteria, was further supported by elastic tensor analysis, demonstrating isotropic and robust mechanical behavior. The Rb<sub>2</sub>AlInBr<sub>6</sub> exhibits moderate absorption extending into the visible region, while the Rb<sub>2</sub>AlInCl<sub>6</sub> primarily absorbs in the near UV. These features suggest potential for optoelectronic or UV photodetection applications. While thermoelectric analysis shows notable power factor values at 800 K, pointing toward possible thermoelectric applications. These findings provide a comprehensive understanding of Rb<sub>2</sub>AlInX<sub>6</sub> halides, offering valuable insights into their multifunctional prospects in next generation optoelectronic and thermoelectric devices.
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