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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.


Schematic illustration of effective decoupling at k = ±π in zigzag nanoribbons. Since the hopping integral along the zigzag lines are given by −te±ik/2, the nanoribbons are effectively disconnected as indicated by shaded regions in the right side of figure.
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Figure 5: Schematic illustration of effective decoupling at k = ±π in zigzag nanoribbons. Since the hopping integral along the zigzag lines are given by −te±ik/2, the nanoribbons are effectively disconnected as indicated by shaded regions in the right side of figure.

Mentions: For the zigzag nanoribbons with unit cell being a single primitive cell, the energy at the X point, i.e., k = ±π, can be solved analytically. Since the matrix elements along the zigzag lines are proportional to −te±ik/2, the hopping along the zigzag lines vanishes at k = ±π (Figure5), and the nanoribbons are effectively disconnected as indicated by the shaded region in the right side of Figure4. Let Ea and EB be the site energies at a and b sites shown in Figure4. In this case, the energies at k = ±π are given by


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

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

Schematic illustration of effective decoupling at k = ±π in zigzag nanoribbons. Since the hopping integral along the zigzag lines are given by −te±ik/2, the nanoribbons are effectively disconnected as indicated by shaded regions in the right side of figure.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

Figure 5: Schematic illustration of effective decoupling at k = ±π in zigzag nanoribbons. Since the hopping integral along the zigzag lines are given by −te±ik/2, the nanoribbons are effectively disconnected as indicated by shaded regions in the right side of figure.
Mentions: For the zigzag nanoribbons with unit cell being a single primitive cell, the energy at the X point, i.e., k = ±π, can be solved analytically. Since the matrix elements along the zigzag lines are proportional to −te±ik/2, the hopping along the zigzag lines vanishes at k = ±π (Figure5), and the nanoribbons are effectively disconnected as indicated by the shaded region in the right side of Figure4. Let Ea and EB be the site energies at a and b sites shown in Figure4. In this case, the energies at k = ±π are given by

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.