Effects of Li adsorption on the physical properties of CrBr3 and CrCl3: From monolayer to multilayer

Two-dimensional ferromagnetic materials have attracted much attention for their potential application in information technology. The ferromagnetic properties of ultrathin CrCl3 and CrBr3 are investigated based on first-principles calculations. We find that adsorption of Li atoms results in half-metallic properties of ultrathin CrCl3 and CrBr3 and enhances the ferromagnetism in which the enhancement is not affected by the number of layers and the concentration of the adsorbed Li atoms, and the calculated forming energy and the diffusion process indicate that all structures are achievable. The investigation of bilayer structures shows that the stacking mode can affect their ferromagnetic stability.