Investigate Pressure Dependent Electronic, Optical, and Thermoelectric Properties of MgLu 2 X 4 (X = S, Se) Through FP ‐ APW +lo

ABSTRACT Using density functional theory (DFT), this work investigates the optical and thermoelectric characteristics of MgLu 2 S 4 and MgLu 2 Se 4 spinel compounds when subjected to pressure. The band gap is reduced by applying pressure up to 20 GPa, particularly in MgLu 2 Se 4 , according to the results. Elastic properties show mechanical stability and increased hardness under applied pressure. Their usage in optoelectronic applications is supported by changes in optical characteristics with pressure, such as a redshift in the absorption edge, higher refractive index, and improved optical conductivity. But the thermoelectric figure of merit (ZT) drops somewhat as a function of pressure, indicating that waste heat recovery is less efficient when compressed. These results show that MgLu 2 X 4 (X = S, Se) spinels have good potential for high‐temperature optoelectronic and thermoelectric applications, but their thermoelectric performance may be limited under high pressure.