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. In this talk, I will present a rational design approach for studying and engineering magnetism in MXenes. I will also discuss a recently developed model for applying machine learning to accelerate MXene synthesis. 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 and ordered double-transition-metal MXenes. We report that modifying the surface termination and transition metal in monolayer M2NTx 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. We extend this approach to study recently synthesized non-van der Waals 2D transition metal oxide materials, showing an observable net magnetic moment in 2D iron and chromium oxides. Our work suggests that MXenes and transition metal oxides offer a promising avenue for achieving practical solid-state devices with 2D magnetic materials.<br/>

Rational design of 2D magnetic materials

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.