Abstract
Physical properties of double perovskites K2InScX6 (X = Cl, Br, and I) are investigated using density functional theory (DFT) with generalized gradient approximation (GGA) and perdew-burke-ernerhof (PBE) exchange co-relational functional. Structural stability is confirmed through geometry optimization. Band gaps are calculated using Trans Blaha-modified Becke-Johnson (TB-mBJ) potential and GGA-PBE methods. The obtained band gaps have direct nature. The structural stability has also been confirmed by calculating enthalpy formation (ΔHf), cohesive energy (Ecoh), stiffness coefficients (Cij), tolerance (τG) and octahedral factor (µ). Two materials K2InScCl6, and K2InScBr6 are ductile and one is K2InScI6 brittle. The optical parameters inferred that the maximum absorption of photon energy lies within the visible and ultraviolet regions enabling their use in UV photodetectors and optoelectronics, where light absorption is important for performance. The thermoelectric (TE) parameters like Seebeck coefficient, thermal and electrical conductivity, carrier concentration, power factor and figure of merit ZT parameters are calculated and ZT values are 0.75, 0.94, and 0.91 for K2InScCl6, K2InScBr6, and K2InScI6 at room temperature. These results enable the development of more stable, and high-conversion efficiency devices for TE applications such as thermo-electric power generators.
Published Version
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