Hole-doping induced ferromagnetism in 2D materials

TL;DR

This study uses high-throughput simulations to identify 122 2D materials that become ferromagnetic upon hole doping, revealing potential candidates for spintronic devices with some exceeding room temperature Curie points.

Contribution

It systematically screens and characterizes hole-doping induced ferromagnetism in 2D materials, expanding the known family of magnetic materials for spintronics.

Findings

122 materials exhibit hole-doping induced ferromagnetism

Some materials have Curie temperatures above 300 K

Half of these materials are metal halides

Abstract

Two-dimensional (2D) ferromagnetic materials are considered as promising candidates for the future generations of spintronic devices. Yet, 2D materials with intrinsic ferromagnetism are scarce. High-throughput first-principles simulations are performed in order to screen 2D materials that present a non-magnetic to a ferromagnetic transition upon hole doping. A global evolutionary search is subsequently performed, in order to identify alternative possible atomic structures of the eligible candidates, and 122 materials exhibiting a hole-doping induced ferromagnetism are identified. Their energetic and dynamic stability, as well as their magnetic properties under hole doping are investigated systematically. Half of these 2D materials are metal halides, followed by chalcogenides, oxides and nitrides, some of them having predicted Curie temperatures above 300 K. The exchange interactions responsible for the ferromagnetic order in these 2D materials are also discussed. This work not only provides theoretical insights into hole-doped 2D ferromagnetic materials, but also enriches the family of 2D magnetic materials for possible spintronic applications.