Magnetic properties of X-C2N (X=Cl, Br and I) monolayers: A first-principles study

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.