Effects of line defects on the electronic properties of ZnO nanoribbons and sheets
Effects of line defects on the electronic properties of ZnO nanoribbons and sheets
复制标题
线缺陷对ZnO纳米带和片材电子性能的影响
DOI：
10.1039/c7tc00367f
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发表时间：
2017
影响因子：
6.4
通讯作者：
Xiao Cheng Zeng
中科院分区：
文献类型：
--
作者：
Ning Lu;Hongyan Guo;Wei Hu;Xiaojun Wu;Xiao Cheng Zeng
我们进行了全面的研究，不同类型的线缺陷的ZnO纳米带和单层片的电子和磁性的影响，通过使用第一性原理计算。我们的计算表明，锯齿形ZnO纳米带，它们的金属特性是不变的线缺陷，虽然某些纳米带可以表现出更高的磁矩内的线缺陷的原子贡献。对于含有4-8个线缺陷的扶手椅型纳米带，它们的半导体特性与无缺陷纳米带的半导体特性相同。除了线缺陷，两个大角度晶界也被认为是锯齿形和扶手椅型纳米带。在这两种情况下，ZnO纳米带显示金属特性。最后，线缺陷对二维ZnO单层片的影响也进行了研究。结果表明，ZnO薄膜中的线缺陷能显著增强可见光吸收。
We perform a comprehensive study of the effects of different types of line defects on the electronic and magnetic properties of ZnO nanoribbons and monolayer sheets by using first-principles computations. Our computations show that for zigzag ZnO nanoribbons, their metallic characteristics are unchanged by the line defects, although certain nanoribbons can exhibit much higher magnetic moments contributed by atoms within the line defects. For the armchair nanoribbons containing the 4–8 line defects, their semiconducting characteristics are the same as those of the defect-free nanoribbons. Besides the line defects, two large-angle grain boundaries are also considered for zigzag and armchair nanoribbons. In both cases, the ZnO nanoribbons show metallic characteristics. Finally, the effects of line defects on 2D ZnO monolayer sheets are also studied. It is found that the line defects in ZnO sheets can markedly enhance visible-light absorption.