Tuning the structural, optoelectronic, and thermoelectric performance of cesium based double perovskite halide under...

Among the perovskite material domain, halide double perovskites possess unique structural and optoelectronic properties which make them highly suitable for applications in solar cell and photonic devices. This manuscript reports a detailed study of the pressure effects on the physical attributes of Cs₂ScInF₆. The Wien2K code along with the FP-LAPW approach is used to assess the physical attributes of Cs₂ScInF₆ under pressure. The exchange-correlation effects are treated through the mBJ approximation. For the first principle analysis of the studied halide, each iteration is altered through a gap of 50 GPa till the pressure reaches 200 GPa. At ambient pressure, the material remains stable and possesses cubic symmetry without exhibiting major distortions in the lattice. The influence of pressure on electronic structures and TDOS plots of Cs₂ScInF₆ reports a significant decline in the bandgap from 4.14 eV (0 GPa) to 1.86 eV (200 GPa). The partial density of state for the studied halide reports strong hybridization of Sc-p and In-d states in the conduction band at higher pressures whereas In-d states are more prominent in the valence band at lower pressures. The optical traits reports significant shift in the dispersion and polarization peaks from UV region to visible region making Cs₂ScInF₆ suitable for visible light optoelectronics. The transport properties reports higher Seebeck coefficient at lower temperatures whereas the increase in the pressure slightly declines the thermoelectric parameters and at higher pressure and temperature the ZT value is noticed as 0.786 which reveals that this halide is a moderate contender for the production of green energy.