Abstract
The electronic and magnetic properties of X-C2N (X=F, Cl, Br and I) monolayers have been systematically investigated from first-principles calculations. The F atom can be strongly adsorbed on the top of the host carbon atoms, while the Cl, Br and I atoms favor the top of the host nitrogen atoms of C2N monolayers. These functionalized X-C2N (X=F, Cl, Br and I) monolayers exhibit interesting electronic and magnetic features. The F-C2N monolayer system shows a nonmagnetic metallic state, while the X-C2N (X=Cl, Br and I) monolayer systems exhibit the magnetic semiconducting ground state. Moreover, the ferromagnetic state is energetically more stable configuration for the X-C2N (X=Cl, Br and I) monolayer systems. Magnetic analysis further elaborates that the induced magnetism in the X-C2N (X=Cl, Br and I) monolayer systems mainly arises from the local magnetic moments of the halogen adatoms. Thus, the chemical functionalization of nitrogenated honey graphene through halogen atoms adsorption has promising applications in electronic devices.
Highlights
Two-dimensional (2D) materials have been studied extensively by theoretical calculations and experiments since the discovery of graphene in 2004.1–6 Many new 2D materials have been realized after graphene
III, we show the structures of X-C2N (X=F, Cl, Br and I) monolayers and discuss the electronic and magnetic properties of the system
We have performed spin-polarized density functional theory (DFT) calculations implemented in the Vienna ab initio simulation package (VASP).[46,47]
Summary
Two-dimensional (2D) materials have been studied extensively by theoretical calculations and experiments since the discovery of graphene in 2004.1–6 Many new 2D materials have been realized after graphene. The optimized structures of X-C2N (X=Cl, Br and I) monolayers with the adsorbed halogen atoms on their most stable adsorption sites are presented in Fig. 2 with Cl-C2N as an example.
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