Cr2NX2 MXene (X = O, F, OH): A 2D ferromagnetic half-metal

作者：Qian Sun, Jie Li, Yi Li, Zongxian Yang, Ruqian Wu · 发表于：Applied Physics Letters · 年份：2021 · DOI：10.1063/5.0056084 · 被引用次数：52 · 研究领域：MXene and MAX Phase Materials、2D Materials and Applications、Graphene research and applications

Using the spin-polarized first-principles calculations, we revealed that two-dimensional transition metal nitride MXenes Cr2NX2 (X = O, F, OH) are excellent two-dimensional half-metallic ferromagnetic materials. Their structures and ferromagnetic ground states are stable well above room temperature. In addition, their large half-metal bandgaps are enough to prevent spin reversal and ensure high spin filtering efficiency and large spin mean free paths. The half-metallic property of these functionalized Cr2NX2 systems is robust and can be maintained under tensile strains up to 10%. These predictions suggest that the functionalized Cr2NX2 is of great significance for the development of highly efficient spintronic devices for room temperature applications.