空位缺陷对锯齿型硅纳米带电子结构和磁性的影响

发布时间：2018-03-28 02:18

本文选题：硅纳米带　切入点：空位缺陷　出处：《人工晶体学报》2017年05期

【摘要】：基于密度泛函理论,采用广义梯度近似下的第一性原理投影缀加波赝势方法,系统的研究了单空位(双空位)缺陷对锯齿型硅纳米带电子结构和磁性的影响。结果表明:不同位置的单原子空位(双原子空位)锯齿型硅纳米带,结构弛豫后,都能得到一个九边环(八边环),同类缺陷更容易在锯齿型硅纳米带的边缘区域形成;与完整的锯齿型硅纳米带相比,中心位置含空位缺陷(单原子或双原子空位)的锯齿型硅纳米带由原有的反铁磁半导体转变为反铁磁金属;非中心位置含空位缺陷(单原子或双原子空位)的锯齿型硅纳米带则具有铁磁态金属性,在远离缺陷的纳米带边缘硅原子上局域的分布着差分电荷密度,这使得锯齿型硅纳米带在自旋电子学领域拥有可观的应用前景。
[Abstract]:Based on density functional theory, the first-principle projective affixed pseudopotential method is used in the generalized gradient approximation. The effects of single vacancy (double vacancy) defects on the electronic structure and magnetic properties of the zigzag silicon nanoribbons are systematically studied. The results show that the single atomic vacancy (diatomic vacancy) zigzag silicon nanoribbons with different positions are relaxed after the structural relaxation of the zigzag silicon nanoribbons. Can get a nine-sided ring (octagonal ring), the same defects are more easily formed in the edge region of the zigzag silicon nanobelts, compared with the complete serrated silicon nanobelts, The zigzag silicon nanobelts with vacancy defects (monatomic or diatomic vacancies) in the center changed from antiferromagnetic semiconductors to antiferromagnetic metals. The zigzag silicon nanoribbons with vacancy defects (monatomic or diatomic vacancies) in the noncentral position have ferromagnetic properties, and the differential charge density is distributed locally on the edge silicon atoms of the noncentral nanobelts. This makes serrated silicon nanobelts promising applications in spin electronics.
【作者单位】：西安医学院医学技术系;
【基金】：西安医学院青年科研基金(2016QN30)
【分类号】：TB383.1;TQ127.2

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