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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.


Schematics of BC2N nanoribbons of the models A (a), B (b), C (c), and D (d). The red (blue) circles represent B (N) atoms and C atoms are located at the vertices of hexagons. The yellow-shaded dotted lines represent the unit cell of BC2N sheet of the model-I introduced in[17]. The unit cell of BC2N nanoribbons were indicated by the dashed rectangles.
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Figure 1: Schematics of BC2N nanoribbons of the models A (a), B (b), C (c), and D (d). The red (blue) circles represent B (N) atoms and C atoms are located at the vertices of hexagons. The yellow-shaded dotted lines represent the unit cell of BC2N sheet of the model-I introduced in[17]. The unit cell of BC2N nanoribbons were indicated by the dashed rectangles.

Mentions: We shall consider four different structures of BC2N nanoribbons with zigzag edges, as shown in Figure1. In this figure, B (N) atoms are indicated by the red (blue) circles and C atoms are located the empty verticies. Let N be the number of zigzag lines of BC2N nanoribbons. The dashed rectangles represent the unit cell of BC2N nanoribbons. It should be noted that these nanoribbons were made of the same BC2N sheet indicated by the yellow-shaded dotted lines in Figure1 which is the model-I introduced in[17]. The four different models are constructed by cutting the same BC2N sheet by changing the cutting positions. In these models, the atoms on the edges are different, as shown in Figure1. It should be noted that the atoms are arranged as B-C-N-C along zigzag lines in models A and B while do not in models C and D.


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

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

Schematics of BC2N nanoribbons of the models A (a), B (b), C (c), and D (d). The red (blue) circles represent B (N) atoms and C atoms are located at the vertices of hexagons. The yellow-shaded dotted lines represent the unit cell of BC2N sheet of the model-I introduced in[17]. The unit cell of BC2N nanoribbons were indicated by the dashed rectangles.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Figure 1: Schematics of BC2N nanoribbons of the models A (a), B (b), C (c), and D (d). The red (blue) circles represent B (N) atoms and C atoms are located at the vertices of hexagons. The yellow-shaded dotted lines represent the unit cell of BC2N sheet of the model-I introduced in[17]. The unit cell of BC2N nanoribbons were indicated by the dashed rectangles.
Mentions: We shall consider four different structures of BC2N nanoribbons with zigzag edges, as shown in Figure1. In this figure, B (N) atoms are indicated by the red (blue) circles and C atoms are located the empty verticies. Let N be the number of zigzag lines of BC2N nanoribbons. The dashed rectangles represent the unit cell of BC2N nanoribbons. It should be noted that these nanoribbons were made of the same BC2N sheet indicated by the yellow-shaded dotted lines in Figure1 which is the model-I introduced in[17]. The four different models are constructed by cutting the same BC2N sheet by changing the cutting positions. In these models, the atoms on the edges are different, as shown in Figure1. It should be noted that the atoms are arranged as B-C-N-C along zigzag lines in models A and B while do not in models C and D.

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.