Using first-principles calculations, the electronic, magnetic and mechanical properties of V-based nitride MXene systems, MVN (M = Ti, V, Cr) with symmetrically and asymmetrically functionalized by F, OH and O groups, are examined. We found all the functionalized systems are thermodynamically stable owing to their negative formation energy. Upon appropriate surface functionalization, the studied systems are expected to become semiconductors. For instance, V₂NO₂ and V₂NF₂ exhibit metallic behavior whereas V₂NOF turns into semiconductor. More importantly, the band structure shows several isolated flat-bands around Fermi level in the MVNOF (M = Ti, V, Cr) systems. Antiferromagnetic (AFM)-ferromagnetic (FM) transition can even be obtained in the functionalized CrVN and TiVN systems. The hardness of MVN (M = Ti, V, Cr) is the greatest in the oxygen symmetrically functionalized systems based on the analysis of the elastic constants and their derived parameters. Our results are expected to shed light on the design of electronic and spintronic devices based on MVN (M = Ti, V, Cr) MXenes.

使用第一性原理计算，研究了基于 V 的氮化物 MXene 系统 MVN（M = Ti、V、Cr）的电子、磁和机械性能，其对称和不对称被 F、OH 和 O 基团官能化。我们发现所有功能化系统由于它们的负形成能而在热力学上是稳定的。在适当的表面功能化后，所研究的系统有望成为半导体。例如，V ₂ NO ₂和 V ₂ NF ₂表现出金属行为，而 V ₂NOF变成半导体。更重要的是，能带结构显示了 MVNOF (M = Ti, V, Cr) 系统中费米能级周围的几个孤立的平带。甚至可以在功能化的 CrVN 和 TiVN 系统中获得反铁磁 (AFM)-铁磁 (FM) 跃迁。根据对弹性常数及其导出参数的分析，MVN (M = Ti, V, Cr) 的硬度在氧对称功能化系统中是最大的。我们的结果有望阐明基于 MVN (M = Ti, V, Cr) MXenes 的电子和自旋电子器件的设计。