Arias-Camacho Isabel M
Faculty of Physics, University of Warsaw, Pasteura 5, Warsaw PL-02-093, Poland.
ACS Omega. 2023 Nov 16;8(47):45003-45012. doi: 10.1021/acsomega.3c06539. eCollection 2023 Nov 28.
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 μ in the case of the orthorhombic-type CrB, 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.
尽管MBenes相对较新，但由于其出色的机械、电子、磁和化学性质而日益受到关注，预计它们将成为催化过程的良好电极以及具有高临界温度的坚固二维磁体，这只是它们一些引人入胜的特性。在这项工作中，从它们所有的多种化学计量比出发，在密度泛函理论框架内对其正交相和六方相进行了理论研究。结果表明，它们的性质强烈依赖于理论方法中所考虑的初始条件，必须谨慎对待。然而，无论这些因素如何，所有这些MBenes都被证明在能量上是稳定的，表现出金属行为，并且在特定情况下，每单位晶胞具有较大的磁矩，对于正交型CrB而言，磁矩超过6.5 μ，这使得它们适合作为具有室温临界温度的坚固二维磁体。这些发现代表了朝着更好地理解MBenes迈出的重要一步，为未来在能量转换与存储、传感、催化、生物技术或自旋电子学等领域的研究打开了几扇窗口。
