Arias-Camacho, I.M.; Gonzalez Szwacki, N. Exploring the Structural, Electronic, Magnetic, and Transport Properties of 2D Cr, Fe, and Zr Monoborides. Materials2023, 16, 5104.
Arias-Camacho, I.M.; Gonzalez Szwacki, N. Exploring the Structural, Electronic, Magnetic, and Transport Properties of 2D Cr, Fe, and Zr Monoborides. Materials 2023, 16, 5104.
Arias-Camacho, I.M.; Gonzalez Szwacki, N. Exploring the Structural, Electronic, Magnetic, and Transport Properties of 2D Cr, Fe, and Zr Monoborides. Materials2023, 16, 5104.
Arias-Camacho, I.M.; Gonzalez Szwacki, N. Exploring the Structural, Electronic, Magnetic, and Transport Properties of 2D Cr, Fe, and Zr Monoborides. Materials 2023, 16, 5104.
Abstract
Compared to other 2D materials, MBenes are at an early stage in both experimental and theoretical approaches. However, the wide range of possible 2D structures leads to novel and challenging properties and their consequent applications. From all the possible stoichiometries, we have performed a theoretical study of orthorhombic and hexagonal M2B2 MBenes in the framework of the Density Functional Theory. We have found that both symmetries of Cr2B2, Fe2B2, and Zr2B2 show a metallic behavior and could be grown under certain conditions, as they are demonstrated to be dynamically stable. Moreover, the values of the magnetic moment, in specific ferromagnetic cases exceeding 2.5 μB/M2B2, make them suitable as robust 2D magnets. All our findings represent an important step in the understanding of MBenes and open several windows to future research in fields like energy conversion and storage, sensing, catalysis, biochemistry, or nanotechnology, among others.
Keywords
Transition metal borides; MBenes; Energy conversion and storage; 2D magnets
Subject
Physical Sciences, Condensed Matter Physics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
