AI 中文总结
本文通过第一性原理研究，证实Zr基Janus MXenes保留金属性，可通过表面功能化调控磁性与力学性质，部分体系具半金属性，奈尔温度超室温，是理想的二维金属及自旋材料模型体系。
AI 中文摘要
Janus MXenes为调控二维过渡金属碳化物的性质提供了化学不对称平台。本文对Janus ZrMCX2 MXenes（M=Cr、Hf、Nb、Sc、Ti；X=F、Cl、S）的结构、电子、力学及磁性性质开展了系统的第一性原理研究。所有组分均呈现负形成能，且满足Born稳定性判据，证明该Janus结构具有能量和力学稳定性。与功能化MXenes常报道的金属-半导体转变不同，尽管Janus构型引入了强化学不对称性，我们发现几乎所有ZrMCX2体系均保留了金属性。不过，表面功能化在调控费米能级附近的电子态密度方面发挥关键作用，并强烈影响磁性与力学响应。部分化合物呈现铁磁或反铁磁基态，三种化合物表现出半金属性，且获得了可观的磁各向异性能，部分案例的奈尔温度超过室温。功能化还可增强Janus结构的弹性刚度。这些结果表明，化学不对称性与表面终止可在维持稳定金属框架的同时，有效调控磁性与力学性质，证明Zr基Janus MXenes是极具潜力的金属性及自旋依赖二维材料模型体系。
英文摘要
Janus MXenes provide a chemically asymmetric platform to tailor the properties of two-dimensional transition metal carbides. Here, we present a systematic first-principles study of the structural, electronic, mechanical, and magnetic properties of Janus ZrMCX2 MXenes (M = Cr, Hf, Nb, Sc, Ti; X = F, Cl, S). All compositions exhibit negative formation energies and satisfy the Born stability criteria, supporting the energetic and mechanical stability of the Janus structures. In contrast to the metal-tosemiconductor transitions frequently reported for functionalized MXenes, we find that the metallic character is preserved in nearly all ZrMCX2 systems, despite the strong chemical asymmetry introduced by the Janus configuration. Surface functionalization nevertheless plays a key role in modulating the electronic density near the Fermi level and strongly influences the magnetic and mechanical responses. Several compounds exhibit ferromagnetic or antiferromagnetic ground states, three display halfmetallicity, and sizable magnetic anisotropy energies are obtained, with Neel temperatures exceeding room temperature in selected cases. Functionalization also enhances the elastic stiffness of the Janus structures. These results demonstrate that chemical asymmetry and surface termination provide effective control over magnetic and mechanical properties while maintaining a robust metallic framework, identifying Zr-based Janus MXenes as promising model systems for metallic and spindependent two-dimensional materials.
Comments9 pages, Physical Chemistry Chemical Physics (2026). Published by the Royal Society of Chemistry. DOI: 10.1039/d6cp00440g
Journal refPhysical Chemistry Chemical Physics, 2026
