Tuning the electronic and magnetic properties of zigzag silicene nanoribbons by edge hydrogenation and doping
Tuning the electronic and magnetic properties of zigzag silicene nanoribbons by edge hydrogenation and doping
复制标题
通过边缘氢化和掺杂调节锯齿形硅烯纳米带的电子和磁性
DOI：
10.1039/c3ra42720j
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发表时间：
2013-01-01
期刊：
影响因子：
3.9
通讯作者：
Xu, Hu
中科院分区：
文献类型：
--
作者：
Fang, Dang-Qi;Zhang, Sheng-Li;Xu, Hu
我们通过密度泛函理论计算研究了边氢化和边掺杂的之字形硅纳米带（ZSiNRs）的电子和磁性。单氢化和二氢化边缘的形成能与ZSiNRs的宽度有轻微的关系，而ZSiNRs的电子和磁性能可以通过不同形式的边缘氢化来调节。二氢化边缘能有效地稳定ZSiNRs的反铁磁半导体基态。此外，氮或磷掺杂的单氢化ZSiNR是一种磁性半导体，在横向电场作用下变成半金属。硅纳米带具有优异的电子和磁性能，在纳米器件中有着广阔的应用前景。
We have performed density-functional-theory calculations to study the electronic and magnetic properties of edge-hydrogenated and edge-doped zigzag silicene nanoribbons (ZSiNRs). The formation energies of monohydrogenated and dihydrogenated edges slightly depend on the width of ZSiNRs, whereas the electronic and magnetic properties of ZSiNRs can be tuned by the different forms of edge hydrogenation. The dihydrogenated edges can effectively stabilize the antiferromagnetic semiconducting ground state of ZSiNRs. Moreover, nitrogen- or phosphorus-doped monohydrogenated ZSiNR is a magnetic semiconductor, and becomes a half-metal under a transverse electric field. Owing to the compelling electronic and magnetic properties, silicene nanoribbons hold great promise for application in nanodevices.