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Theoretical study of edge states in BC2N nanoribbons with zigzag edges

Kikuo Harigaya1 and Tomoaki Kaneko2*

Author Affiliations

1 Nanosystem Research Institute, AIST, 1-1-1 Higashi, Tsukuba 305-8565, Japan

2 Computational Material Science Unit, NIMS, 1-2-1 Sengen, Tsukuba 305-0047, Japan

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Nanoscale Research Letters 2013, 8:341  doi:10.1186/1556-276X-8-341

Published: 31 July 2013


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.

Edge states; Flat bands; Zigzag BC2N nanoribbons; Tight binding model; First-principles calculations