Calculation of structural, electronic, magnetic and optical properties of C3N monolayer substituted with magnesium

In this article, Mg impurity effect on structural, electronic, magnetic and optical properties of C 3 N monolayer have been investigated using first principles calculations in the density functional theory framework utilizing Wien2K computational code. The results provide that the impurity added to the C 3 N monolayer changes the nature of the C 3 N monolayer to create magnetic half-metallic properties with 0.99 magnetization. By investigating the mechanical stability of these two structures, it is observed that the pure C 3 N structure is more stable than the Mg-substituted structure. Moreover, optical properties such as dielectric function, reflection coefficient, energy loss function, absorption coefficient and optical conductivity were calculated. The pure C 3 N monolayer and the C 3 N with Mg impurity are both optically anisotropic, leading to birefringence for the pure and substituted states. The results also provide a basic understanding of the design of composite structures applied in nanodevices based on two-dimensional advanced materials which is used in the spintronics industry.