Research Paper: Structural, Electronic and Optical Properties of Bulk and Monolayer Iron Dichalcogenide FeX2 (X= S, Se, Te) from Density Functional Theory

In this work, the structural, electronic, and optical properties of bulk and monolayer of Iron dichalcogenides FeX2 (X= S, Se, Te) have been investigated using the full potential linearized augmented plane wave (FP-LAPW) in the framework of density functional theory (DFT) with Wien2k simulation package. The calculated results show that FeX2 compounds in the bulk structure are non-magnetic semiconductors with a direct gap at the Γ point, while the monolayer compounds are ferromagnetic with metallic character. The band structure and energy gap of bulk and monolayer structures of FeX2 are calculated using GGA-PBE and GGA-mbj approximations that Becke-Johnson functional gives us better results for band gaps. All-optical properties such as real and imaginary parts of the dielectric function, absorption and reflection coefficients, refractive and extinction index, conductivity, and electron energy loss spectrum have been calculated and analyzed for bulk and monolayer. The High amplitude and wide absorption coefficient in the visible and ultraviolet region make these compounds a good candidate for use in photoelectric instruments and solar cells. Since monolayer compounds show magnetic properties, all calculations for monolayer compounds are performed in the spin-polarized form.