Strain‐Dependent Electronic, Optical, and Thermoelectric Properties of ZnX ₂ Z ₄ (X = Sc, Y; Z = S, Se) Spinel Compounds from First‐Principles Calculations

ABSTRACT This study employs density functional theory (DFT) to investigate the strain‐dependent electronic, optical, and thermoelectric properties of ZnX 2 Z 4 (X = Sc, Y; Z = S, Se) spinel compounds. The band structure analyses reveal that all compounds possess direct bandgaps at the Γ point, with tensile strain widening and compressive strain narrowing the gaps. The results are in excellent agreement with the recent works. Zn‐ d states occupy the semicore states, S/Se‐ p states occupy the valence band while Sc/Y‐d states occupy the condition bands. Prominent optical structures in the visible to UV region highlights the usefulness of these materials for the optoelectronic applications. Thermoelectric properties demonstrate temperature dependent and strain depended Seebeck coefficient, thermal and electrical conductivities, and figure of merit. High figure of merit upto 0.78 show their high waste heat conversion efficiency.