Issue 34, 2017

Single-layer metal halides MX2 (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations

Abstract

Based on first-principles calculations, we investigate a novel class of 2D materials – MX2 metal dihalides (X = Cl, Br, I). Our results show that single-layer dihalides are energetically and dynamically stable and can be potentially exfoliated from their bulk layered forms. We found that 2D FeX2, NiX2, CoCl2 and CoBr2 monolayers are ferromagnetic (FM), while VX2, CrX2, MnX2 and CoI2 are antiferromagnetic (AFM). The magnetic properties of 2D dihalides originate from the competition between AFM direct nearest-neighbor d–d exchange and FM superexchange via halogen p states, which leads to a variety of magnetic states. The thermal dependence of magnetic properties and the Curie temperature of magnetic transition are evaluated using statistical Monte Carlo simulations based on the Ising model with classical Heisenberg Hamiltonian. The magnetic properties of single-layer dihalides can be further tuned by strain and carrier doping. Our study broadens the family of existing 2D materials with promising applications in nanospintronics.

Graphical abstract: Single-layer metal halides MX2 (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations

Supplementary files

Article information

Article type
Paper
Submitted
15 6 2017
Accepted
25 7 2017
First published
26 7 2017
This article is Open Access
Creative Commons BY license

J. Mater. Chem. C, 2017,5, 8734-8741

Single-layer metal halides MX2 (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations

V. V. Kulish and W. Huang, J. Mater. Chem. C, 2017, 5, 8734 DOI: 10.1039/C7TC02664A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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