Influence of the Hubbard U Parameter on the Structural, Electronic, Magnetic, and Transport Properties of Cr/Fe/Zr-Based MBenes.

Although relatively new, MBenes are gaining prominence due to their outstanding mechanical, electronic, magnetic, and chemical properties, and they are predicted to be good electrodes for catalytic processes as well as robust 2D magnets with high critical temperatures, to mention some of their intriguing attributes. From all their multiple stoichiometries, a theoretical study of their orthorhombic and hexagonal phases in the framework of density-functional theory is performed in this work. The results suggest that their properties are strongly dependent on the initial conditions considered in the theoretical approach and must be treated with caution. However, and independently of these factors, all of them are demonstrated to be energetically stable, show a metallic behavior, and exhibit, in specific cases, large magnetic moments per unit cell, exceeding 6.5 µB in the case of the orthorhombic-type Cr2B2, making them suitable as robust 2D magnets with room critical temperature. These findings represent an important step toward a better understanding of MBenes, opening several windows to future research in energy conversion and storage, sensing, catalysis, biotechnology, or spintronics.

Exploring the Structural, Electronic, Magnetic, and Transport Properties of 2D Cr, Fe, and Zr Monoborides.

Compared to other 2D materials, MBenes are at an early stage of investigation in terms of both experimental and theoretical approaches. However, their wide range of possible 2D structures leads to novel and challenging properties and consequent applications. From all the possible stoichiometries, we performed a theoretical study of orthorhombic and hexagonal M2B2 MBenes within the framework of density functional theory. We found that both symmetries of Cr2B2, Fe2B2, and Zr2B2 show metallic behavior and could be grown under certain conditions as they were demonstrated to be dynamically stable. Moreover, the values of the magnetic moment observed, in specific ferromagnetic cases exceeding 2.5µB/M2B2, make them suitable as robust 2D magnets. 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, and nanotechnology, among others.