Structural, Opto-Electronic and Magneto-Elastic Properties of Tetra One Type Layered EuCuFS/Se Magnetic Semiconductor for Diverse Applications: A First-Principles Study

Structural, opto-electronic and magneto-elastic properties of tetra one type layered structured compounds EuCuFS/Se are investigated by means of density functional theory (DFT). Structural properties are in good agreement with the reported outcomes. Cohesive energy and enthalpy of formation is found to be 2.3729 Ry and -4.1382 Ry while -1.1648 Ry and -1.5640 Ry respectively for these compounds which confirm the stability for these compounds. Electronic properties of EuCuFS/Se shows that the understudy compounds are visible light active direct bandgap (2.456 and 2.120 eV) semiconductors. Electrical conductivity also reveals the semiconducting nature of these compounds having conductivity 0.19 and 0.28 S/cm respectively at room temperature. This study reveals that the substitution of S by Se causes reduction in bandgap due difference in their atomic radii. ε₂(ω) spectrum for these compounds show highest absorption spectra at the energy range of 4 to 7.59 eV. The outcome demonstrates that EuCuFS/Se compounds are optically dynamic in the visible region and suitable for optoelectronic devices and are active aspirants for solar cell applications. The elastic properties demonstrate that these compounds are mechanically stable, ductile and anisotropic in nature. Understudy compounds are G-type anti-ferromagnetic, as shown by magnetic susceptibility and magnetic ground state energy and magnetism in these compounds arise due Eu atom with magnetic moment of 7.59 μ_B and 7.37 μ_B /Eu respectively. Magnetic probes cannot read anti-ferromagnetic moments because of their anti-ferromagnetic structure, and data is unaffected by disturbed magnetic fields. Therefore, these substances may be excellent candidates for magnetic cloaking devices.