The full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) is employed to investigate the structural, electronic, optical, and thermoelectric properties of NaGeCl3 under various hydrostatic pressures, ranging from 0 to 8 GPa. At ambient pressure, the observed band gap is 1.17 eV, determined using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. This material exhibits a direct R → R energy band gap, indicating semiconducting behavior at ambient pressure. The band gap decreases with increasing pressure, and at 8 GPa, the material transitions to a metallic state. Optical properties are explored by computing dielectric functions, reflectivity, optical conductivity, refractive index, absorption coefficient, extinction coefficient, and electron energy loss. Thermoelectric properties, calculated using the BoltzTraP code, include electrical conductivity, thermal conductivity, Seebeck coefficient, power factor, and figure of merit. Our findings suggest that the examined material holds potential for use in developing lead-free perovskite solar cells and other optoelectronic applications.

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