Tunable Electronic and Magnetic Properties of T-CrTe2 Monolayer by Li Adsorption

Abstract Using first-principle calculations, we investigate the electronic and magnetic properties of Li-adsorbed T-CrTe2 monolayer. We demonstrate that Li adsorption turns the electronic properties mainly through electron doping and lattice expansion. As the adsorption concentration increases from 3.7% to 33.3%, the magnetic moment of Cr increases from 2.25 to 2.98μB linearly. More interesting, the T-CrTe2 monolayer becomes ferromagnetic semiconductors with indirect band gaps under the tensile strain. While a tensile strain is applied, a transformation from metal to half-metal has been found. Our work provides an efficient strategy to seek magnetism and produce two-dimensional magnetic semiconductors and half-metals from metals.