Issue 5, 2023

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

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 (ΔGH = −0.0003 to −0.03 eV). Our study highlighted potential 2D metal borides for spintronic devices and high efficiency electrochemical catalysts.

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

Supplementary files

Article information

Article type
Paper
Submitted
18 11 2022
Accepted
23 12 2022
First published
26 12 2022

Nanoscale, 2023,15, 2079-2086

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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