Unveiling the Electronic, Optical, Thermoelectric, and Thermodynamic Properties of Novel SrXCu3Se4 (X = In, Tl) Materials: A Systematic DFT Study

Direct band gaps in semiconductors are extremely valuable for numerous optoelectronic devices, particularly for solar cells. This work investigated the novel quaternary chalcogenide SrXCu3Se4 (X = In, Tl) for its electronic, optical, thermoelectric, and thermodynamic characteristics. The present study made use of state-of-the-art density functional theory. From the electronic band profiles showed that both materials display a direct band gap semiconductor nature, provided more evidence for the reliability of our conclusions on the density of states plot. Additionally, we investigated and provided a thorough study of the significant optical responses in the photon energy range of 0 to 14 eV. We also investigated the thermodynamic properties of these quaternary systems using the quasi-harmonic Debye model. We evaluated and discussed about the most important thermoelectric transport variables for future thermoelectric applications. Finally, we examined the significant thermodynamic parameters that varied in pressure and temperature ranges from 0 to 20 GPa and 0 to 1000 K, respectively.