Exploring the Electronic, Thermoelectric, and Optical Properties of AsRhX (X = S, Se, Te) Materials for Energy Conversion Applications

This study explores the electronic, thermoelectric, and optical properties of AsRhX (X = S, Se, Te) materials for energy conversion applications. These ternary chalcogenides exhibit promising characteristics for thermoelectric and optoelectronic technologies. First‐principles calculations were performed to investigate their crystal structures, electronic bandgaps, optical responses, and thermoelectric performance. The results reveal that all three materials, AsRhS, AsRhSe, and AsRhTe, exhibit indirect bandgaps with varying magnitudes, with AsRhS having the most significant gap. The optical properties of these materials suggest strong absorption in the UV region, making them suitable candidates for optoelectronic devices. Furthermore, thermoelectric performance analysis indicates that AsRhS holds the highest figure of merit, indicating its potential in thermoelectric energy conversion. The computational analysis of density of states and thermodynamic stability highlights the robustness of these materials for high‐temperature applications.