Tuning the electronic structures and magnetism of two-dimensional porous C2N via transition metal embedding. Issue 32 (1st August 2016)

• Record Type: Journal Article
• Authors: Du, Juan; Xia, Congxin; Xiong, Wenqi; Zhao, Xu; Wang, Tianxing; Jia, Yu
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 32(2016)
• Page Start: 22678
• Page End: 22686
• Publication Date: 2016-08-01
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp03210a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Based on first-principles calculations, the electronic structures and magnetism are investigated in 3d transition metal (TM)-embedded porous two-dimensional (2D) C2 N monolayers. Abstract : Based on first-principles calculations, the electronic structures and magnetism are investigated in 3d transition metal (TM)-embedded porous two-dimensional (2D) C2 N monolayers. Numerical results indicate that except Mn and Co atoms, other TM atoms can be embedded stably in the 2D C2 N monolayer. Moreover, the magnetic moments of the TM-embedded C2 N monolayer depend highly on the atomic number of the TM atoms. The Sc, Ti, V, Cr, Mn, Fe, Co and Ni atom-embedded C2 N monolayers possess a ferromagnetic ground state, while embedding Cu can induce paramagnetic characteristics in the 2D C2 N monolayer. Meanwhile, the Zn-embedded C2 N monolayer exhibits a nonmagnetic ground state. These results indicate that the magnetism of 2D C2 N monolayers can be tuned via embedding TM atoms.