Original Article

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

Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran

^* e-mail: b55arghavani@iauksh.ac.ir

Received: 5 August 2023
Accepted: 16 October 2023
Published online: 7 March 2024

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.