Computational studies on magnetism and the optical properties of transition metal embedded graphitic carbon nitride sheets

Abstract

Transition metal embedded g-C3N4 sheets demonstrate promising multi usage in various fields such as memory devices, photocatalysis.

Half-metallic and magnetic properties in nonmagnetic element embedded graphitic carbon nitride sheets

“…This is confirmed well by Fig. [28,46,47] Consulting the results in V-, Cr-, and Fe-g-C 3 N 4 , we could preliminarily conclude that the B-doped g-C 3 N 4 system possess ferromagnetism at room temperature. We found that the B-doing could greatly increase the electrical conductivity because of the formation of delocalized π-bonds.…”

“…anti-π orbital (π*), and therefore the magnetic moments arise mainly from the p z orbitals, making it n-doped in nature. Therefore, the 3d-orbitals are fully filled with a Cu +1 valence state for Cu-dope gt-C 3 N 4 , and hence contain a minute amount of unpaired electron [28] , resulting in a slight magnetic moment on Cu site. [24,26] Figure 3 shows the charge transport is dominated by the spin-down electron for B-doped case, but by the spin-up electron for Al-and Cu-doped cases.…”

“…[11][12][13] Theoretically, carbon nitride naturally exists in different phases, [14,15] it was believed that the graphitic structures are the most stable under ambient conditions. [28][29][30] The 5d transition metal-doped tri-s-triazine-based g-C 3 N 4 shows magnetic anisotropy, [29] and -2 -the 3d transition metal-doped cases demonstrated variously structural, electronic, magnetic, and optical properties. Experimental and theoretical studies have confirmed that the coplanar tri-s-triazine based g-C 3 N 4 is more stable than triazine-based one by about 30 KJ mol -1 .…”

“…[5][6][7][8][9][10] In analogy to graphene and BN, graphitic-C 3 N 4 (g-C 3 N 4 ) is of interest due to its promising potential applications in the field of photocatalysis. [23][24][25][26][27][28][29][30][31][32] To improve their performances, generally, chemical doping is an effective strategy to modify the electronic structures and magnetic properties. The widely studied g-C 3 N 4 structure has two phases: the triazine-based structure and the tri-s-triazine-based structure.…”

“…The widely studied g-C 3 N 4 structure has two phases: the triazine-based structure and the tri-s-triazine-based structure. [28,30] Compared with the strength of spin-orbit coupling found in conventional 3d transition metal systems, ferromagnetic 2D materials with magnetism arising from pure sp electron present relatively weak spin-orbit coupling and could give a large spin relaxation time that are more suitable for future-generation spintronic devices. [16][17][18][19] Recently, Zhao [20] and Lin [21] developed ultrasonic exfoliating process and mixed solvent strategy to exfoliate bulk or layered g-C 3 N 4 into monolayered tri-s-triazine-based g-C 3 N 4 .…”