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Mar 27, 2020

ACS Spring 2020 National Meeting & Expo

Rational design of 2D magnetic materials and synthesis predictions with machine learning

2d materials

machine learning

magnetism

synthesis

dft

first principles

theory

modeling

quantum materials

mxene

transition metal dichalcogenide

Abstract

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Abstract

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Keywords

2d materials

machine learning

magnetism

synthesis

dft

first principles

theory

modeling

quantum materials

mxene

transition metal dichalcogenide

Abstract

Recent experimental success in the realization of two-dimensional (2D) magnetism has invigorated the search for low-dimensional material systems with tunable magnetic anisotropy that exhibit intrinsic long-range ferromagnetic order. Here, we present a rational design approach for studying and engineering magnetism in 2D transition metal carbides and nitrides (MXenes). Using a crystal field theory model and first-principles simulations, we demonstrate intrinsic ferromagnetism, high magnetic moments, high Curie temperatures, and intrinsic semiconducting and half-metallic transport behavior in nitride MXenes. We report that modifying the surface termination and transition metal in monolayer nitride MXenes gives rise to a rich diversity of noncollinear spin structures and finely tunable magnetic anisotropy. We predict that manipulating the strength of the spin-orbit interaction and electron localization via the chemical degrees of freedom can induce sufficient anisotropy to counteract thermal fluctuations that suppress long-range magnetic order. Further, surface engineering and applied electric fields enable robust switching and stabilization of magnetic behavior in MXenes. Increasingly, the bottleneck in realizing new 2D systems with exotic properties is the synthesis of these materials. We discuss our adaptation of the positive and unlabeled (PU) machine learning method to predict which theoretically proposed 2D materials have the highest likelihood of being successfully synthesized. We identify 18 new MXene compounds that are highly promising candidates for synthesis. By considering both the MXenes and their layered precursors, we further propose 20 new synthesizable MAX phases that can be chemically exfoliated to produce new MXenes.<br/>

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© Copyright 2019 Morressier GmbH.
All rights reserved.