This study investigates the structural, electronic, thermodynamic, optical, and thermoelectric properties of the CsTaCl6 compound using first-principles calculations within the GGA–SOC–U approximation. Electronic band structure analysis indicates an indirect band gap with a value of 3.044 eV, confirming its semiconducting nature, with the valence band maximum primarily composed of Cl-3p orbitals and the conduction band minimum dominated by Ta-5d orbitals. Thermodynamic properties such as volume, Debye temperature, Grüneisen parameter, thermal expansion coefficient, and heat capacities (CV, CP) were analyzed as functions of temperature and pressure, revealing typical thermal expansion, softening of lattice vibrations at high temperatures, and stiffening under pressure. Optical properties, including dielectric function, optical conductivity, refractive index, reflectivity, electron energy loss, and absorption coefficient, demonstrate significant optical anisotropy and strong absorption in the visible and UV ranges. Finally, thermoelectric calculations show that CsTaCl6 is a p-type semiconductor with a positive Seebeck coefficient. The electrical conductivity normalized by relaxation time (σ/τ) increases with temperature, while the electronic part of thermal conductivity normalized by relaxation time (κe/τ) also increases. A promising figure of merit (ZT) of nearly 0.8 is achieved at intermediate-to-high temperatures, suggesting CsTaCl6 as a viable candidate for optoelectronic and thermoelectric applications.
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