论文标题
氧化锰纳米蓬的边缘和宽度依赖性电子特性
Edge and Width Dependent Electronic Properties of Nanoribbons of Manganese Oxide
论文作者
论文摘要
在目前的工作中，最近合成的MNO的二维蜂窝结构的结构，磁性和电子特性[Zhang等。纳特。通过使用第一原理计算，研究了Commun。，20，1073-1078（2021）]。我们的计算表明，单层2D MNO晶体具有退化的抗铁磁（AFM）基态和相对较不利的铁磁（FM）状态。另外，磁各向异性计算公布了磁性源自锰原子中未配对的电子状态的易于轴向的方向，与晶体平面正常。从电子上讲，虽然FM-MNO是带有狭窄带隙的直接半导体，但AFM相显示了较大的间接带隙半导体行为。此外，对MNO纳米骨的计算表明，锯齿形的丝带显示金属巴哈维尔，而扶手椅则是半导体。在磁性上，发现垂直于纳米替比生长方向的锯齿形或扶手椅的纳米式纳米式订单比其他AFM和FM阶都有利。此外，根据边缘对称性和色带宽度，纳米管的禁忌段隙值显示出不同的家庭行为。
In the present work, the structural, magnetic, and electronic properties of the two- and one-dimensional honeycomb structures of recently synthesized MnO [Zhang et al. Nat. Commun., 20, 1073-1078 (2021)] are investigated by using first principles calculations. Our calculations show that the single layer 2D MnO crystal has a degenerate antiferromagnetic (AFM) ground state and a relatively less favorable ferromagnetic (FM) state. In addition, magnetic anisotropy calculations unveil that the easy-axis direction for magnetism originating from unpaired electron states in manganese atoms is normal to the crystal plane. Electronically, while the FM-MnO is a direct semiconductor with a narrow bandgap, AFM phases display large indirect bandgap semiconducting behavior. Moreover, calculations on nanoribbons of MnO reveal that zigzag edged ribbons display metallic bahavior, whereas armchair edged nanoribbons are semiconductors. Magnetically, for both zigzag- or armchair-edged nanoribbons, AFM order perpendicular to the nanoribbon growth direction is found to be favorable over the other AFM and FM orders. Moreover, depending on the edge symmetry and ribbon width, forbidden band gap values of nanoribbons display distinct family behaviors.
