The effect of Fe impurity on electronic and optical properties of graphene-like InAs: a DFT-based study

The first-principles calculations have been applied to investigate the impact of Fe impurity on the electronic, magnetic, and optical properties of graphene-like InAs and compare the results. The calculations have been accomplished through the full-potential augmented plane wave technique in the density functional theory framework using WIEN2k computational software. The band structures, density of states, and magnetic moment have been calculated. Since the presence of Fe causes magnetic effects such as spin-orbit interaction and electronic treatment variations, substituting In by Fe changes the non-magnetic InAs nanosheets semiconductor to a metalloid with the magnetic moment of about 5 Bohr magneton. Moreover, both real and imaginary diagrams of the dielectric function, loss function, optical conductivity, refraction index, and extinction coefficients have been discussed in the pure and impure cases. (author)