Half-metallicity in graphene nanoribbons with topological line defects
Half-metallicity in graphene nanoribbons with topological line defects
复制标题
具有拓扑线缺陷的石墨烯纳米带的半金属性
DOI：
10.1103/physrevb.84.075461
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发表时间：
2011-08-11
影响因子：
3.7
通讯作者：
Ni, Jun
中科院分区：
文献类型：
--
作者：
Lin, Xianqing;Ni, Jun
采用第一性原理方法研究了由八边形和稠合五边形组成的拓扑线缺陷对石墨烯纳米带电子性质的影响。我们发现，边缘钝化锯齿形石墨烯纳米带（ZGNRs）与沿沿着边缘的线缺陷显示半金属性作为线缺陷是接近一个边缘。通过改变带宽和线缺陷的位置，可以调节具有线缺陷的ZGNR的电子性质。当线缺陷的位置发生变化时，会出现从反铁磁半导体到反铁磁半金属，再到铁磁金属的转变，这表明该系统在自旋电子器件中具有潜在的应用价值.
First-principles calculations have been performed to investigate the electronic properties of graphene nanoribbons with topological line defects composed of octagons and fused pentagons. We find that the edge-passivated zigzag graphene nanoribbons (ZGNRs) with the line defects along the edge show half-metallicity as the line defect is close to one edge. The electronic properties of the ZGNRs with line defects can be tuned by changing the ribbon width and the position of the line defect. When the position of the line defect changes, there are transitions from an antiferromagnetic semiconductor to an antiferromagnetic half-metal, and then to a ferromagnetic metal, suggesting the potential applications of the system in spintronic devices.