Duarte de Vargas Douglas, Baierle Rogério José
Departamento de Física, Universidade Federal de Santa Maria Av. Roraima 1000 Santa Maria RS Brazil
RSC Adv. 2020 Mar 2;10(15):8927-8935. doi: 10.1039/c9ra10199c. eCollection 2020 Feb 27.
Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI single layers. We observe an interaction between the two layers with a net charge transfer from the ferromagnetic semiconductor NiI to silicene, breaking the inversion symmetry of the silicene structure. However, the charges flow in opposite directions for the two spin channels, which leads to a vdW heterostructure with a spin-polarized band gap between the π and π* states. The band gap can be tuned by controlling the vertical distance between the layers. The features shown by this vdW heterostructure are new, and we believe that silicene on a NiI layer can be used to construct heterostructures which have appropriate properties to be used in nanodevices where control of the spin-dependent carrier mobility is necessary and can be incorporated into silicon based electronics.
利用密度泛函理论（DFT）计算，我们研究了由硅烯和NiI单层组成的异质范德华（vdW）结构的结构和电子性质。我们观察到两层之间存在相互作用，有净电荷从铁磁半导体NiI转移到硅烯，打破了硅烯结构的反演对称性。然而，对于两个自旋通道，电荷流动方向相反，这导致了一个在π和π*态之间具有自旋极化带隙的vdW异质结构。带隙可以通过控制层间垂直距离来调节。这种vdW异质结构所展现的特性是新颖的，并且我们相信，NiI层上的硅烯可用于构建具有合适性质的异质结构，这些异质结构可用于需要控制自旋相关载流子迁移率且能集成到硅基电子器件中的纳米器件。
