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Theoretical study of edge states in BC2N nanoribbons with zigzag edges.

Harigaya K, Kaneko T - Nanoscale Res Lett (2013)

Bottom Line: The zigzag BC2N nanoribbons have the flat bands when the atoms are arranged as B-C-N-C along the zigzag lines.In this arrangement, the effect of charge transfer is averaged since B and N atoms are doped in same sublattice sites.This effect is important for not only the formation of flat bands but also for the validity of the tight binding model for such system.

View Article: PubMed Central - HTML - PubMed

Affiliation: Computational Material Science Unit, NIMS, 1-2-1 Sengen, Tsukuba 305-0047, Japan. KANEKO.Tomoaki@nims.go.jp.

ABSTRACT
: In this paper, electronic properties of BC2N nanoribbons with zigzag edges are studied theoretically using a tight binding model and the first-principles calculations based on the density functional theories. The zigzag BC2N nanoribbons have the flat bands when the atoms are arranged as B-C-N-C along the zigzag lines. In this arrangement, the effect of charge transfer is averaged since B and N atoms are doped in same sublattice sites. This effect is important for not only the formation of flat bands but also for the validity of the tight binding model for such system.

No MeSH data available.


Model E BC2N nanoribbon. (a) Schematic illustration of model E BC2N nanoribbon. (b) Calculated band structure of model E BC2N nanoribbon shown in (a) within DFT (i) and TB model for EB/t = 1.3 (ii).
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Figure 3: Model E BC2N nanoribbon. (a) Schematic illustration of model E BC2N nanoribbon. (b) Calculated band structure of model E BC2N nanoribbon shown in (a) within DFT (i) and TB model for EB/t = 1.3 (ii).

Mentions: Previously, Xu et al. reported the band structure within DFT calculations of BC2N nanoribbons where the atoms are arranged as C-B-N-C in the transverse direction, as shown in Figure3a[22]. We shall call these nanoribbons as model E. They obtained the linear dispersion crossing at the Fermi level, as shown in Figure3b(image i), while the band structure is a semiconducting within TB model, as shown in the red curves of Figure3b(image ii). In this case, we added EB/2 (−EB/2) for the outermost C atoms connected with B (N) atoms. As the results, we could produce the linear dispersion for these nanoribbons as indicated in the blue dashed curves in Figure3b(image ii). It should be emphasized that all the improved cases have the edge character. Therefore, this prescription works well if the target band keeps the edge character.


Theoretical study of edge states in BC2N nanoribbons with zigzag edges.

Harigaya K, Kaneko T - Nanoscale Res Lett (2013)

Model E BC2N nanoribbon. (a) Schematic illustration of model E BC2N nanoribbon. (b) Calculated band structure of model E BC2N nanoribbon shown in (a) within DFT (i) and TB model for EB/t = 1.3 (ii).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3750270&req=5

Figure 3: Model E BC2N nanoribbon. (a) Schematic illustration of model E BC2N nanoribbon. (b) Calculated band structure of model E BC2N nanoribbon shown in (a) within DFT (i) and TB model for EB/t = 1.3 (ii).
Mentions: Previously, Xu et al. reported the band structure within DFT calculations of BC2N nanoribbons where the atoms are arranged as C-B-N-C in the transverse direction, as shown in Figure3a[22]. We shall call these nanoribbons as model E. They obtained the linear dispersion crossing at the Fermi level, as shown in Figure3b(image i), while the band structure is a semiconducting within TB model, as shown in the red curves of Figure3b(image ii). In this case, we added EB/2 (−EB/2) for the outermost C atoms connected with B (N) atoms. As the results, we could produce the linear dispersion for these nanoribbons as indicated in the blue dashed curves in Figure3b(image ii). It should be emphasized that all the improved cases have the edge character. Therefore, this prescription works well if the target band keeps the edge character.

Bottom Line: The zigzag BC2N nanoribbons have the flat bands when the atoms are arranged as B-C-N-C along the zigzag lines.In this arrangement, the effect of charge transfer is averaged since B and N atoms are doped in same sublattice sites.This effect is important for not only the formation of flat bands but also for the validity of the tight binding model for such system.

View Article: PubMed Central - HTML - PubMed

Affiliation: Computational Material Science Unit, NIMS, 1-2-1 Sengen, Tsukuba 305-0047, Japan. KANEKO.Tomoaki@nims.go.jp.

ABSTRACT
: In this paper, electronic properties of BC2N nanoribbons with zigzag edges are studied theoretically using a tight binding model and the first-principles calculations based on the density functional theories. The zigzag BC2N nanoribbons have the flat bands when the atoms are arranged as B-C-N-C along the zigzag lines. In this arrangement, the effect of charge transfer is averaged since B and N atoms are doped in same sublattice sites. This effect is important for not only the formation of flat bands but also for the validity of the tight binding model for such system.

No MeSH data available.