Band Structures in Zigzag Graphene Nanoribbons and Armchair Carbon Nanotubes

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Contributed by: Vasil Saroka (September 2017)
Open content licensed under CC BY-NC-SA



In this Demonstration, the width index of a and the chiral index of an can be varied independently to allow investigating band structures for the tubes and ribbons with different lateral sizes. As discussed in [1], band structures that match at the center and at the edge of the dimensionless Brillouin zone can be obtained when or , respectively. Choose the "full" comparison mode to overlay the two electronic band structures. In this mode, it is seen that, unlike the case of armchair graphene nanoribbons and zigzag carbon nanotubes [2], for a zigzag ribbon and armchair tube the band matching cannot be achieved in the whole Brillouin zone.

In all modes of comparison, the bands are explicitly numbered as proposed in [1]. You can choose "inverse" or "direct" band enumeration. Since some of the bands for ACNTs are double degenerate, they are labeled with two numbers, with one number enclosed in parentheses.

The energy band matching presented here for armchair tubes and zigzag ribbons has been predicted to result in peak correlation of the optical absorption spectra in the tubes and ribbons [1]. This prediction may soon be tested experimentally, since atomically precise zigzag edges have recently been produced through surface-assisted polymerization and cyclodehydrogenation of specifically designed precursor monomers [3].

Snapshot 1: and energy band matching at the Brillouin zone center

Snapshot 2: and energy band matching at the Brillouin zone edge

Snapshot 3: comparison of and energy bands in the "full" mode


[1] V. A. Saroka, M. V. Shuba and M. E. Portnoi, "Optical Selection Rules of Zigzag Graphene Nanoribbons," Physical Review B, 95(15), 2017 155438. doi:10.1103/PhysRevB.95.155438.

[2] C. T. White, J. Li, D. Gunlycke and J. W. Mintmire, "Hidden One-Electron Interactions in Carbon Nanotubes Revealed in Graphene Nanostrips," Nano Letters, 7(3), 2007 pp. 825–830. doi:10.1021/nl0627745.

[3] P. Ruffieux, S. Wang, B. Yang, C. Sánchez-Sánchez, J. Liu, T. Dienel, L. Talirz, P. Shinde, C. A. Pignedoli, D. Passerone, T. Dumslaff, X. Feng, K. Müllen and R. Fasel, "On-Surface Synthesis of Graphene Nanoribbons with Zigzag Edge Topology," Nature, 531(7595), 2016 pp. 489–492. doi:10.1038/nature17151.

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