Engineering the A-site cations in (Na/K/Rb)3InBr6 halides for enhanced optoelectronic and thermoelectric performance in renewable energy devices
Abstract
Perovskite halides are a subclass of perovskite materials that are widely known for their exceptional compositional tunability and structural flexibility. This manuscript reports first principles analysis of the (Na/K/Rb)3InBr6 perovskite halides. The structural analysis for all three halides is validated based on the optimization curves and formation energies. The obtained tolerance factors and octahedral titling indicate minimum distortions in the formation of the cubic structure of (Na/K/Rb)3InBr6. The stress-energy tensor matrix is employed to assess the elastic constants of A3InBr6 (A = Na, K, and Rb). The transverse rigidity, longitudinal stiffness and ductility decline when the A-site cation is exchanged from Na to Rb. The elastic anisotropy computed using the ELATE software indicates that among the investigated compounds, K3InBr6 displays comparatively reduced anisotropy and a more uniform elastic response, but Na3InBr6 and Rb3InBr6 show pronounced directional changes. This highlights the function of the alkali-ion size in modifying the mechanical properties of these halide systems. Direct bandgaps of 3.37 eV, 3.84 eV and 3.86 eV were determined for Na3InBr6, K3InBr6 and Rb3InBr6, respectively. The partial density of states plots indicate that for all studied halides, the Br-p states have a high contribution to the valence band. Optical analysis of Na3InBr6, K3InBr6 and Rb3InBr6 reveals a prominent peak and electronic excitations in the UV region. The Seebeck…
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