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Updated: May 9, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Theoretical study of edge states in BC2N nanoribbons with zigzag edges
Kikuo Harigaya1, Tomoaki Kaneko
1Computational 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.
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