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

ABSTRACT 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.