Doping enhanced ferromagnetism and induced half-metallicity in CrI₃ monolayer

¹ Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University - Shanghai 200433, China
² Collaborative Innovation Center of Advanced Microstructures - Nanjing 210093, China

^(a) wuh@fudan.edu.cn

Received: 11 May 2016
Accepted: 30 May 2016

Abstract

Two-dimensional materials are of current great interest for their promising applications to postsilicon microelectronics. Here we study, using first-principles calculations and a Monte Carlo simulation, the electronic structure and magnetism of CrI₃ monolayer, whose bulk material is an interesting layered ferromagnetic (FM) semiconductor. Our results show that CrI₃ monolayer remains FM with , and the FM order is due to a superexchange in the near-90° Cr-I-Cr bonds. Moreover, we find that an itinerant magnetism could be introduced by carriers doping. Both electron doping and hole doping would render CrI₃ monolayer half-metallic, and steadily enhance the FM stability. In particular, hole doping is three times as fast as electron doping in increasing T_C, and a room temperature FM half-metallicity could be achieved in CrI₃ monolayer via a half-hole doping. Therefore, CrI₃ monolayer would be an appealing two-dimensional spintronic material.