Tuning the electronic structures and magnetism of two-dimensional porous C2N via transition metal embedding

Abstract

Based on first-principles calculations, the electronic structures and magnetism are investigated in 3d transition metal (TM)-embedded porous two-dimensional (2D) C₂N monolayers. Numerical results indicate that except Mn and Co atoms, other TM atoms can be embedded stably in the 2D C₂N monolayer. Moreover, the magnetic moments of the TM-embedded C₂N monolayer depend highly on the atomic number of the TM atoms. The Sc, Ti, V, Cr, Mn, Fe, Co and Ni atom-embedded C₂N monolayers possess a ferromagnetic ground state, while embedding Cu can induce paramagnetic characteristics in the 2D C₂N monolayer. Meanwhile, the Zn-embedded C₂N monolayer exhibits a nonmagnetic ground state. These results indicate that the magnetism of 2D C₂N monolayers can be tuned via embedding TM atoms.