Half-metallicity and enhanced ferromagnetism in Li-adsorbed ultrathin chromium triiodide

Abstract

Two-dimensional materials with robust magnetism have been a long-sought goal because of their potential applications in information technology. Very recently, intrinsic ferromagnetic chromium triiodide (CrI₃) was reported down to monolayer experimentally (B. Huang, et al., Nature, 2017, 546, 270). Herein, based on first-principles calculations, we show that the CrI₃ monolayer can be switched from semiconducting to half-metallicity by lithium atom adsorption. The half-metallicity can be well preserved regardless of the Li concentration or the thickness of the CrI₃ sheet. Moreover, the adsorption of Li atoms can further enhance the ferromagnetism of CrI₃ sheets by increasing both the magnetic moment and the Curie temperature. The robust half-metallicity together with improved ferromagnetism may open up new promising applications of CrI₃-based materials in spintronics.