A systematic computational study of novel SrTrCu3Se4 (Tr = Al, Ga) direct band gap materials: Probing electronic, optical, and thermoelectric nature

Abstract

Aluminum and gallium-based quaternary semiconductors have unique features, like tunable optical response and high thermoelectric stability. Using well-known density functional theory here the intricate relation in the structural, optoelectronic, and transport properties of new direct band gap SrTrCu3Se4 (Tr = Al, Ga) quaternary semiconductors. These materials exhibit a direct energy gap behavior at the respective Г-point. According to density of state estimates, the upper valence band is predominantly composed of Cu-d states, whereas the lower valence band is composed of Se-p states. To determine the potential use in optoelectronic applications, the complex dielectric constant, along with significant optical constants, were researched and studied. The investigated materials are suitable for thermoelectric applications, as evidenced by significant and noteworthy thermoelectric properties. The current work can establish their possible use in advanced optoelectronic devices and pave the way for a variety of technologies.