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

Abstract

In this article, Mg impurity effect on structural, electronic, magnetic and optical properties of C3N 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 C3N monolayer changes the nature of the C3N 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 C3N 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 C3N monolayer and the C3N 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.