Half-metallicity and enhanced Curie temperature of Ti-embedded CrI3 monolayer

Abstract 2D materials with robust half-metallicity have received attention due to their potential applications in nanospintronic devices. Using density functional theory calculations and Monte Carlo (MC) simulation, we investigate the electronic structure and magnetism of CrI3 monolayer with embedded Ti atoms on its hollow sites. Ti implantation increases the magnetic moment from 6.0 μB to 10 μB per unit cell and renders the CrI3 monolayer half-metallic. MC simulation based on the Ising model reveals that the estimated Curie temperature (TC) of the Ti-modified CrI3 system is up to 282 K, which is larger than the 45 K for unmodified CrI3. The enhanced TC, half-metallicity, and strengthened magnetization imply that the 2D CrI3 monolayer make a big step toward practical spintronic applications.