Tuning electronic properties and ferromagnetism of CrI3 monolayers with doped transition-metal atoms

Abstract

Abstract Chromium triiodide (CrI3) monolayers have attracted much attention among the first two-dimensional materials discovered experimentally in both electronics and spintronics due to their potential applications. By means of density functional theory, we perform investigations of the electronic structures and magnetic properties of CrI3 monolayer doped with 3 d transition-metal (TM) atoms, which is also called CrXI6 monolayer with X changed from Sc to Fe. It is shown that the electron properties of the CrXI6 system can be tuned from semiconductor to metal/half-metal, which depend on the types of TM atoms. In addition, the CrXI6 system improves ferromagnetic (FM) stabilities, enhancement of magnetic moments, and FM-to-antiferromagnetic transition. These findings enrich the potential application perspectives of CrI3 monolayer in spintronics.