TMB12: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications

Feng Wu; Xiaojing Yao; Yujie Liu; Xiangfei Zhu; Jinlian Lu; Wenqi Zhou; Xiuyun Zhang

doi:10.1039/D2NR06461H

TMB₁₂: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications†

Feng Wu,‡^a Xiaojing Yao,

‡^b Yujie Liu,^c Xiangfei Zhu,^c Jinlian Lu,^a Wenqi Zhou^c and Xiuyun Zhang

*^c

Author affiliations

* Corresponding authors

^a Department of Physics, Yancheng Institute of Technology, Yancheng, Jiangsu 224051, China

^b College of Physics and Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang 050024, China

^c College of Physics Science and Technology & Microelectronics Industry Research Institute, Yangzhou University, Yangzhou 225002, China
E-mail: xyzhang@yzu.edu.cn

Abstract

Exploring two-dimensional (2D) ferromagnetic materials with a high transition temperature and large magnetic anisotropy is extremely essential for highly efficient spintronic applications. With the density functional theory method, we predicted planar hypercoordinate transition-metal borides, TMB₁₂ (TM = Ti, V, Cr, Mn, Fe; B = boron), by the condensation of TM@B₈ and B₄ units. The results showed that these transition-metal borides possess superior thermal, dynamic and mechanical stabilities. Interestingly, the TMB₁₂ monolayer with TM = (V, Cr) is confirmed as a robust ferromagnetic metal with a high Curie temperature of ∼335 K and ∼221 K, respectively. In addition, the system with TM = (Mn, Fe) is found to be an antiferromagnetic metal with a Néel temperature of ∼173 K and ∼91 K, respectively. In particular, large perpendicular magnetic anisotropy is identified for CrB₁₂, MnB₁₂, and FeB₁₂ monolayers, around 198–623 μeV. Furthermore, four TMB₁₂ (TM = Ti, V, Cr, Mn) systems are determined to be candidate catalysts for the hydrogen evolution reaction, with nearly zero free energy of hydrogen adsorption (ΔG_H = −0.0003 to −0.03 eV). Our study highlighted potential 2D metal borides for spintronic devices and high efficiency electrochemical catalysts.

This article is part of the themed collection: 2023 Nanoscale HOT Article Collection

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Article information

DOI: https://doi.org/10.1039/D2NR06461H
Article type: Paper
Submitted: 18 Nov 2022
Accepted: 23 Dec 2022
First published: 26 Dec 2022

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Nanoscale, 2023,15, 2079-2086

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TMB₁₂: a newly designed 2D transition-metal boride for spintronics and electrochemical catalyst applications

F. Wu, X. Yao, Y. Liu, X. Zhu, J. Lu, W. Zhou and X. Zhang, Nanoscale, 2023, 15, 2079 DOI: 10.1039/D2NR06461H

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