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The newly discovered 2D magnetic materials provide new opportunities forbasic physics and device applications. However, their low Curie temperature(TC) is a common weakness. In this paper, by combining magnetic Hamiltonian,Wannier functions and first-principle calculations, we systematically study themagnetic properties of monolayer CrI3 functionalized by halogen. The magneticexchange coupling (EX) and magnetic anisotropy (MA) are found to increasesignificantly by X (X=F, Cl and Br) atom adsorption, and increase along withthe coverage of X atom. In the frame work of superexchange theory, the enhancedEX can be ascribed to the reduced energy difference and increased hoppingstrength between Cr d and I p orbitals, due to the states of I ligand areengineered by X adatom. Besides, the X adatom may provide additionalferromagnetic superexchange channel. Finally, the CrI3 that one side is fullyadsorbed by F atoms is found to be a room temperature ferromagneticsemiconductor with TC=650 K. Our results not only give an insightfulunderstanding for the enhancement of ferromagnetism of CrI3 by atom adsorption,but also propose a promising way to improve the ferromagnetism of 2D magneticmaterials.

Engineering the ligand states by surface functionalization: A new way to enhance the ferromagnetism of CrI3