Effect of position occupancy of different elements on the structural stability, optoelectronic, thermoelectric and elastic properties of Cs2CuAsX6 (X: Cl, Br, I) halide double perovskite: DFT analysis
As lead-free halide perovskite material has favourable applications toward solar cells and renewable energy resources. This paper aims to study the optoelectronic, thermoelectric and mechanical behaviour of novel compound Cs2CuAsX6 (X = Cl, Br, I) in the framework of density functional theory using wien2k code. To check crystal and thermodynamical stability, we investigated the lattice constant (ao), tolerance factor (tf) and formation energy (ΔHf) of Halide Double Perovskites (HDPs). Band structure calculation performs by PBE-GGA potential reveals the indirect and narrow band gaps, which have been further verified using TB-mBJ approach and obtained values are (1.03, 0.92, 0.6) eV for Cs2CuAsCl6, Cs2CuAsBr6, and Cs2CuAsI6, respectively. Furthermore, the investigation of the maximum optical conductivity within the energy range of 1.0–4.0 eV has demonstrated that the examined Double Perovskites (DPs) hold great potential for application in optoelectronic and photovoltaic devices. The semi-classical Boltzmann theory is employed for thermoelectric property calculation and Seebeck values along with electrical conductivity confirm the good figure of merits. Cs2CuAsI6 has the highest ZT of the DPs that were examined, which is noteworthy. Also, Cs2CuAsI6 is mechanically stable and shows ductile nature of material.
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