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
Received: 11 May 2016
Accepted: 30 May 2016
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 TC, 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.
PACS: 75.70.Ak – Magnetic properties of monolayers and thin films / 73.20.At – Surface states, band structure, electron density of states
© EPLA, 2016