Systematic Exploration of Electronic, Optical, and Thermoelectric Properties of SrCuXF (X = S, Se) Materials: Employing First-Principles Calculations

Abstract

Copper-based chalcogenides have exceptional features, including regulating optoelectronic features and good thermal stability. The density functional theory is employed to describe the intricate association between the structural, electronic, optoelectrical, and transport nature of SrCuXF (X = S, Se) quaternary semiconductors. The electronic band structure confirming direct band gaps. In these materials, the substitution of Se by S increases the band gap energy. The substantial optical constants including the components of dielectric function were studied to describe their probable usage in optoelectronic applications. The peaks in the ε₁(ω) decline and reach the negative energy region, representing metallicity in these materials. These quaternary materials under investigation exhibit remarkable and substantial thermoelectric capabilities, suggesting their potential utility in thermoelectric applications. The current study confirms their potential use in state-of-the-art optoelectronic devices and opens up new technical methods.