Spin‐Dependent Electronic Structure and Magnetic Anisotropy of 2D Ferromagnetic Janus Cr2I3X3 (X = Br, Cl) Monolayers
Spin‐Dependent Electronic Structure and Magnetic Anisotropy of 2D Ferromagnetic Janus Cr2I3X3 (X = Br, Cl) Monolayers
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DOI：
10.1002/aelm.201900778
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发表时间：
2019-10
影响因子：
6.2
通讯作者：
Fang Zhang;W. Mi;Xiaocha Wang
中科院分区：
文献类型：
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作者：
Fang Zhang;W. Mi;Xiaocha Wang
具有镜面不对称性的二维（2D）Janus单层膜具有非凡的物理特性，这意味着它们可以在光电，电子和机电设备中找到应用。然而，具有内禀磁性的2D Janus材料是罕见的。用第一性原理计算方法研究了Cr2I3X3（X = Br，Cl）单分子膜的电子结构和磁性. Janus Cr2I3X3单层膜是一种间接带隙半导体，具有良好的稳定性、内在铁磁性和电极化。Cr2I3Br3单层是具有垂直磁各向异性（PMA）的半导体，而Janus Cr2I3Cl3单层是具有面内磁各向异性（IMA）的双极磁性半导体。通过双轴应变可以调控Cr_2I_3X_3单分子膜的带隙和Cr磁矩。此外，从半导体到双极磁性半导体的应变诱导转变以及PMA和IMA之间的反转出现在Janus Cr2I3X3单层中。这些结果丰富了Janus二维材料的多样性，在二维自旋电子器件中具有潜在的应用。
Two‐dimensional (2D) Janus monolayers with mirror asymmetry have been found to possess extraordinary physical characteristics, meaning they could find applications in optoelectronic, electronic, and electromechanical devices. However, 2D Janus materials with intrinsic magnetism are rare. The electronic structure and magnetic properties of Janus Cr2I3X3 (X = Br, Cl) monolayers are investigated by first‐principles calculations. Janus Cr2I3X3 monolayers are an indirect band gap semiconductor with good stability, intrinsic ferromagnetism, and electric polarization. Cr2I3Br3 monolayer is a half semiconductor with perpendicular magnetic anisotropy (PMA), while Janus Cr2I3Cl3 monolayer is a bipolar magnetic semiconductor with in‐plane magnetic anisotropy (IMA). The band gap and Cr magnetic moment of Janus Cr2I3X3 monolayers can be tailored by biaxial strain. Additionally, a strain‐induced transition from half semiconductor to bipolar magnetic semiconductor, and reversal between PMA and IMA, appears in the Janus Cr2I3X3 monolayers. These results enrich the diversity of Janus 2D materials, which have potential applications in 2D spintronic devices.