The electronic structure, optical, and transport properties of novel SrScCu3M4 (M = Se, Te) semiconductors

Abstract

Abstract The density functional theory is used to investigate the complex relationships between the physical properties of the novel quaternary SrScCu3M4 (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 they possess excellent structure stability with no negative frequencies. The s/p states of Se and s/p/d of Te play minor roles, while Cu-d orbitals possess a considerable influence on the valence band region. The calculated band gaps without SOC for SrScCu3Se4 and SrScCu3Te4 are 1.29, and 0.90, respectively. The predicted energy gap values with SOC for SrScCu3Se4 and SrScCu3Te4 are 1.35, and 0.87, respectively. SrScCu3Se4 is a harder and more compressible material than SrScCu3Te4, as confirmed by its higher bulk modulus. The ε1(ω) values decrease and ultimately become negative, which suggests these materials are reflective. SrScCu3Te4 exhibits plasmon resonance at a high energy domain compared to SrScCu3Se4, resulting in a greater loss function. The current study can establish the potential efficiency of these materials in cutting-edge optoelectronic devices.