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.