The electronic structure, optical, and transport properties of novel SrScCu 3 M 4 (M = Se, Te) semiconductors

The density functional theory is used to investigate the complex relationships between the physical properties of the novel quaternary SrScCu 3 M 4 (M = Se, Te) semiconductors. The computed negative formation energy values of these materials demonstrate their stable nature. The distribution of ELF around chalcogens and Cu atoms shows substantial localization, indicating strong covalent bonding. The phonon dispersion curves show that the materials have good structural stability with no negative frequencies. The s/p states of Se and s/p/d of Te play minor roles, while Cu-d states have a considerable influence on the valence band region. The computed energy gap values without SOC for SrScCu 3 Se 4 and SrScCu 3 Te 4 are 1.29, and 0.90, respectively. The predicted energy gap values with SOC for SrScCu 3 Se 4 and SrScCu 3 Te 4 are 1.35, and 0.87, respectively. SrScCu 3 Se 4 is a harder and more compressible material than SrScCu 3 Te 4 , as confirmed by its higher bulk modulus. The ε 1 ( ω ) values decrease and ultimately become negative, which suggests these materials are reflective. SrScCu 3 Te 4 exhibits plasmon resonance at a high energy domain as compared to SrScCu 3 Se 4 , resulting in a greater loss function. The current study can establish the potential efficiency of these materials in cutting-edge optoelectronic devices.