铝掺杂锯齿形硅烯纳米带的半金属性
Half-metallicity in aluminum-doped zigzag silicene nanoribbons
摘要：
采用第一性原理计算研究了Al掺杂锯齿型硅烯纳米带（ZSiNR）的自旋相关电子结构.当ZSiNR在每三个原始单元中的不同位置上被单个Al原子替代掺杂时，它们在某些情况下变成半金属，这是可以用于自旋电子器件的特性。更有趣的是，当Al原子被放置在亚边缘位置时，自旋下降的电子可以在费米能量下传输。相比之下，当ZSiNR在其中心附近的位置上掺杂时，自旋向上的电子可以在费米能量下传输。在边缘或近边缘位置掺杂Al原子，可以显著抑制边缘的磁矩。对于磷-（P）和硼-（B）掺杂的ZSiNR获得了类似的结果。当两个或更多个Si原子被Al原子取代时，通常半金属行为被金属、无自旋隙半导体或半导体行为取代。当六个Si原子的线，沿带的宽度，被Al原子所取代，能带结构的自旋分辨率被抑制，系统变得不稳定。
英文摘要：
The spin-dependent electronic structures of aluminum-(Al) doped zigzag silicene nanoribbons (ZSiNRs) are investigated by first-principles calculations. When ZSiNRs are substitutionally doped by a single Al atom on different sites in every three primitive cells, they become half-metallic in some cases, a property that can be used in spintronic devices. More interestingly, spin-down electrons can be transported at the Fermi energy when the Al atom is placed on the sub-edge site. In contrast, spin-up electrons can be transported at the Fermi energy when the ZSiNRs are doped on sites near their center. The magnetic moment on edge is considerably suppressed if the Al atom is doped on edge or near-edge sites. Similar results are obtained for a phosphorus-(P) and boron-(B) doped ZSiNR. When two or more Si atoms are replaced by Al atoms, in general the half-metallic behavior is replaced by a metallic, spin gapless semiconducting or semiconducting one. When a line of six Si atoms, along the ribbon's width, are replaced by Al atoms, the spin resolution of the band structure is suppressed and the system becomes nonmagnetic.
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