The Cr impurity effect on the optical properties of the Ti2N graphene-like materials: a DFT study

The electronic and optical behaviors of the Ti2N graphene-like (GL) materials under the Cr impurity have been investigated based on DFT framework. The band structure and density of state (DOS) diagrams indicated that Ti2N:Cr GL has the magnetic metallic behavior about 3.2μB. The density levels around the Fermi level in the band structure and the continuous DOS of under-Fermi to upper refer to the metallic nature of this compound. Adding Cr impurity has increased the metallic behavior so that the real and imaginary parts of dielectric functions have the red shift and their static values shifted to an infinite amount. Also, other optical parameters such as refraction, extinction and Eloss have been studied from the dielectric functions.