2D MXene Mo2CXX'中的不对称 Janus 功能化诱导磁化和可切换面外极化,Physical Chemistry Chemical Physics

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2D MXene Mo2CXX'中的不对称 Janus 功能化诱导磁化和可切换面外极化
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2023-03-09 , DOI: 10.1039/d2cp05668b
Chao Xin _{1,

2} , Zhen Fan ₁ , Zhixin Sun ₁ , Hui Li ₁ , Guangyong Jin ₁ , Feng Pan ₂ , Yu Sui ₃

Affiliation

探索具有面外极化和电磁耦合的二维 (2D) 范德华力材料对于开发下一代纳米存储设备至关重要。这项工作首次分析了一类具有预测的自旋极化半导体、部分补偿反铁磁 (AFM) 阶、相当高的居里温度和面外极化的新型二维单层材料。基于密度泛函理论计算，我们系统地研究了不对称功能化 MXenes (Janus Mo ₂ C)-Mo ₂ CXX' (X, X' = F, O, and OH) 中的这些性质。使用从头算分子动力学 (AIMD) 和声子光谱计算，六种功能化 Mo ₂的热稳定性和动力学稳定性鉴定了 CXX'。我们的 DFT+ U计算结果还为面外极化提供了一个转换路径，其中电极化的反转是由端层原子翻转驱动的。更重要的是，在该系统中观察到源自自旋电荷相互作用的磁化和电极化之间的强耦合。我们的结果证实，Mo ₂ C-FO 将是一种新型的单层电磁材料，其磁化强度可以通过电极化进行调制。

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Asymmetric Janus functionalization induced magnetization and switchable out-of-plane polarization in 2D MXene Mo2CXX′

Exploring two-dimensional (2D) van der Waals materials with out-of-plane polarization and electromagnetic coupling is essential for the development of next-generation nano-memory devices. A novel class of 2D monolayer materials with predicted spin-polarized semi-conductivity, partially compensated antiferromagnetic (AFM) order, fairly high Curie temperature, and out-of-plane polarization is analyzed in this work for the first time. Based on density functional theory calculations, we systematically studied these properties in asymmetrically functionalized MXenes (Janus Mo₂C)-Mo₂CXX′ (X, X′ = F, O, and OH). Using ab initio molecular dynamics (AIMD) and phonon spectrum calculations, the thermal and dynamic stabilities of six functionalized Mo₂CXX′ were identified. Our DFT+U calculation results also provided a switching path for out-of-plane polarizations, where the reverse of electric polarization is driven by terminal-layer atom flipping. More importantly, strong coupling between magnetization and electric polarization originating from spin-charge interactions was observed in this system. Our results confirm that Mo₂C-FO would be a novel monolayer electromagnetic material, and its magnetization can be modulated by electric polarization.

更新日期：2023-03-09

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