Advanced Computational Insights Into the Optical, Electronic, and Thermoelectric Characteristics of Novel Rare-Earth Ternary Chalcogenides

Rare-earth ternary materials are distinguished by their tunable optoelectronic characteristics and high thermal stability. First principles computations examine the intricate interaction of novel rare-earth-based ternary chalcogenide's electronic, optical, and thermoelectric properties. The spin-down channel of PrHSe exhibits a substantial energy gap resulting in half-metallic behavior. The f orbitals of Pr and Er play an important role in forming bonds with Se and H atoms, contributing significantly to the valence band. The preponderance of Pr-f and Er-f orbitals near the top of the valence band indicate that electrons in these orbitals are the most energetic and participate in bonding interactions within these materials. The ErHSe has a greater absorption rate than PrHSe, and both materials behave isotropically in the xx and zz directions. The highest peaks of the reflection coefficient (50%–70%) in the 1.0–13.8 eV range suggested a significant level of UV reflectivity. The PrHSe has a higher intrinsic carrier concentration for conduction than ErHSe. At lower temperatures, carrier concentrations increase due to thermal activation processes, improving the Seebeck coefficient in these materials.