Electronic structure, magnetic and adsorption properties of monolayer chromium disulfide adsorbed by (non)-metals: A first-principles study

Abstract

In this paper, the changes in the electronic structure, magnetic and adsorption properties induced by the adsorption of nine nonmetals (NMs) and twelve transition metals (TMs) on the monolayer CrS2 system have been investigated in the context based on the GGA+U methodology under the density-functional theory. The corresponding energetically most stable configurations were determined by calculating the formation energies for the four high-symmetry sites of each adsorption system. The atom adsorption induces a tunable electronic structure of the system, changing the surface structure and metallic properties of the monolayer CrS2. The system is made to show a wide variety of spintronic properties, such as narrow forbidden band semiconductors and semi-metals. Magnetically, the adsorbed atoms caused the redistribution of the electronic orbitals of the system, which formed local magnetic moments of different sizes at the adsorption sites and further caused the enhancement of the total magnetic moment of the system. The atom adsorption is expected to make monolayer CrS2 a potential spintronic material, which promotes the application of this material in nanoelectronics and spintronics.