Enriching 2D transition metal borides via MB XMenes (M = Fe, Co, Ir): Strong correlation and magnetism

Literature Information

Publication Date 2023-11-14
DOI 10.1039/D3NH00364G
Impact Factor 10.989
Authors

Jiawei Tang, Duo Wang, Jing Zhang, Litao Sun, Baisheng Sa, Bobby G. Sumpter, Jingsong Huang, Weiwei Sun


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Abstract

Recently, two-dimensional (2D) FeSe-like anti-MXenes (or XMenes), composed of late d-block transition metal M and p-block nonmetal X elements, have been both experimentally and theoretically investigated. Here, we select three 2D borides FeB, CoB and IrB for a deeper investigation by including strong correlation effects, as a fertile ground for understanding and applications. Using a combination of Hubbard corrected first-principles calculations and Monte Carlo simulations, FeB and CoB are found to be ferro- and anti-ferro magnetic, contrasting with the non-magnetic nature of IrB. The metallic FeB XMene monolayer, superior to most of the MXenes or MBenes, exhibits robust ferromagnetism, driven by intertwined direct-exchange and super-exchange interactions between adjacent Fe atoms. The predicted Curie temperature (TC) of the FeB monolayer via the Heisenberg model reaches an impressive 425 K, with the easy-axis oriented out-of-plane and high magnetic anisotropic energy (MAE). The asymmetry in the spin-resolved transmission spectrum induces a thermal spin current, providing an opportunity for spin filtration. This novel 2D FeB material is expected to hold great promise as an information storage medium and find applications in emerging spintronic devices.

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Nanoscale Horizons
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Nanoscale Horizons is a leading journal for the publication of exceptionally high-quality, innovative nanoscience and nanotechnology. The journal places an emphasis on original research that demonstrates a new concept or a new way of thinking (a conceptual advance), rather than primarily reporting technological improvements. However, outstanding articles featuring truly breakthrough developments such as record performance alone may also be published in the journal. For work to be published it must be of significant general interest to our community-spanning readership. Topics covered in the journal include, but are not limited to: Synthesis of nanostructured and nanoscale materials Quantum materials 2D materials Layered materials Layered quantum materials Characterisation of functional nanoscale materials and bio-assemblies Properties of nanoscale materials Self-assembly and molecular organisation Complex hybrid nanostructures Nanocomposites, nanoparticles, nanocrystalline materials, and nanoclusters Nanotubes, molecular nanowires and nanocrystals Molecular nanoscience Nanocatalysis Theoretical modelling Single-molecules Plasmonics Nanoelectronics and molecular electronics Nanophotonics Nanochips, nanosensors, nanofluidics and nanofabrication Carbon-based nanoscale materials and devices Biomimetic materials Nanobiotechnology/bionanomaterials Nanomedicine Regulatory approaches and risk assessment

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