Abstract
In this paper, we investigate the structural and electronic properties of zigzag silicene nanoribbons (ZSiNRs) with edge-chemistry modified by H, F, OH, and O, using the ab initio density functional theory method and local spin-density approximation. Three kinds of spin polarized configurations are considered: nonspin polarization (NM), ferromagnetic spin coupling for all electrons (FM), ferromagnetic ordering along each edge, and antiparallel spin orientation between the two edges (AFM). The H, F, and OH groups modified 8-ZSiNRs have the AFM ground state. The directly edge oxidized (O1) ZSiNRs yield the same energy and band structure for NM, FM, and AFM configurations, owning to the same sp2 hybridization. And replacing the Si atoms on the two edges with O atoms (O2) yields FM ground state. The edge-chemistry-modified ZSiNRs all exhibit metallic band structures. And the modifications introduce special edge state strongly localized at the Si atoms in the edge, except for the O1 form. The modification of the zigzag edges of silicene nanoribbons is a key issue to apply the silicene into the field effect transistors (FETs) and gives more necessity to better understand the experimental findings.
Highlights
As the silicon counterpart of graphene [1], silicene [2–5] becomes a hot spot in low-dimension material application after being recently grown on different metallic surfaces [6–12], which consists of a single layer of Si atoms arranged in a hexagonal network as well as lowbuckled geometry
From the π-top band-decomposed charge density in Fig. 6d and the peak of the pDOS of edge atoms in the Fermi level in Fig. 6e, the p-orbital and s-orbital both make contribution for the highly localized π bands at the Conclusions We have calculated the band structures and the pDOS of the zigzag silicene nanoribbons (ZSiNRs) with the two-edge-chemistry modified by the various functional groups: H, F, OH, and O
It is found that the electronic band structures of ZSiNRs oxidized by the F and OH groups have very similar profile with that of H passivation, due to the same sp2 hybridization for each edge Si atom
Summary
As the silicon counterpart of graphene [1], silicene [2–5] becomes a hot spot in low-dimension material application after being recently grown on different metallic surfaces [6–12], which consists of a single layer of Si atoms arranged in a hexagonal network as well as lowbuckled geometry. Via assistances of recent investigations [23–26], the ZSiNRs exhibit rich electronic transport, magnetic properties, and may be applied in spintronic nanodevices potentially [27–32]. Silicon atoms in silicene tend to adopt sp hybridization over sp, which makes it extremely reactive towards O2 and H2O and has a tendency to self-aggregate. This can be suitably be avoided by using Ca intercalation [38]. The similar significant properties may exist in the edgechemistry-modified silicene nanoribbons, so we choose H, F, OH, and O atoms or atomic groups for investigation
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