Electronic structure and magnetic properties of CrI3 monolayer doped by rare earth metal atoms

Abstract

CrI3 monolayer is a two-dimensional (2D) ferromagnetic (FM) semiconductor materials with broad application prospects in the field of spintronics due to its magnetic semiconductor feature and unique 2D structure. In this work, we employ first-principles calculations based on density functional theory to investigate the electronic structure and magnetic properties of CrI3 monolayer doped with rare earth (RE) metal atoms (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Eu, Gd, Tm, and Lu). The results demonstrate that doping with RE atoms enables the control of total magnetic moments and a significantly enhancement of the Curie temperature of CrI3 monolayer. Especially, the Curie temperature of CrGdI6 monolayer reaches 347.58 K, which could be a promising candidate for realizing room temperature ferromagnetism. Furthermore, by applying strain and electric field, the CrREI6 monolayers exhibit metal, half-metal and spin gapless semiconductor properties. These findings not only provide valuable insights into the manipulation of electronic structure and magnetic properties in CrI3 monolayer but also establish RE doped CrI3 monolayer as a promising material for spintronic devices.