First-Principles Insights into the Structural, Electronic, Optical, and Thermoelectric Properties of Novel Halide...

Lead-free halide double perovskites have emerged as promising candidates for sustainable optoelectronic and thermoelectric applications due to their tunable band gaps, high stability, and non-toxic nature. In this work, we systematically investigate the structural, electronic, optical, and thermoelectric properties of novel double perovskite compounds Rb₂InCuX₆ (X = F, Cl, Br) using density functional theory (DFT) combined with spin-orbit coupling (SOC). The structural stability of these materials is confirmed by evaluating the tolerance factor, octahedral factor, and negative formation energy. Accurate band structures obtained via the modified Becke-Johnson (mBJ) potential and SOC reveal direct band gaps of 1.49 eV, 0.91 eV, and 0.56 eV for Rb₂InCuX₆ (X = F, Cl, Br), indicating their suitability for solar cell applications. Optical properties, derived from the dielectric functions calculated within the Kramers-Kronig framework over a photon energy range up to 14 eV, show strong absorption peaks in the ultraviolet region, making these materials attractive for high-frequency optical conversion devices. Furthermore, thermoelectric parameters, including the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and power factor, are computed using the BoltzTraP code. Notably, the figure of merit (ZT) approaches 0.80 for Rb₂InCuF₆, close to the ideal value of unity, demonstrating excellent thermoelectric performance over a wide temperature range (200-800 K). Our findings establish Rb₂InCuX₆ (X = F, Cl, Br) as promising lead-free double perovskites for integrated optoelectronic and thermoelectric applications.