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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 F BC2N nanoribbon. (a) Schematic illustration of model-F BC2N nanoribbon. (b) Calculated band structure of model F BC2N nanoribbon shown in (a) within DFT (i) and TB model for EB/t = 1.3 (ii).
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Figure 4: Model F BC2N nanoribbon. (a) Schematic illustration of model-F BC2N nanoribbon. (b) Calculated band structure of model F BC2N nanoribbon shown in (a) within DFT (i) and TB model for EB/t = 1.3 (ii).

Mentions: The prescription does not work for several BC2N nanoribbons. As an example, we shall consider the BC2N nanoribbon shown in Figure4a, which was introducedin[20] as BB-CC model. Here, we shall call the nanoribbons as model F. The model F nanoribbon is made of the other BC2N sheet of the model II defined in[17]. Note that the size of unit cell of this nanoribbon is different from those discussed above and the atoms are not arranged as B-C-N-C along zigzag lines in the model F nanoribbons.


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

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

Model F BC2N nanoribbon. (a) Schematic illustration of model-F BC2N nanoribbon. (b) Calculated band structure of model F 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 4: Model F BC2N nanoribbon. (a) Schematic illustration of model-F BC2N nanoribbon. (b) Calculated band structure of model F BC2N nanoribbon shown in (a) within DFT (i) and TB model for EB/t = 1.3 (ii).
Mentions: The prescription does not work for several BC2N nanoribbons. As an example, we shall consider the BC2N nanoribbon shown in Figure4a, which was introducedin[20] as BB-CC model. Here, we shall call the nanoribbons as model F. The model F nanoribbon is made of the other BC2N sheet of the model II defined in[17]. Note that the size of unit cell of this nanoribbon is different from those discussed above and the atoms are not arranged as B-C-N-C along zigzag lines in the model F nanoribbons.

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.