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Updated: May 31, 2026
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Electronic band structures of graphene nanoribbons with self-passivating edge reconstructions
L Tung Nguyen1, C Huy Pham, V Lien Nguyen
1Theoretical and Computational Physics Department, Institute of Physics, VAST, 10 Dao Tan, Ba Dinh District, Hanoi, Vietnam.
Abstract:
Using the nearest-neighbor tight-binding approach we study the electronic band structures of graphene nanoribbons with self-passivating edge reconstructions. For zigzag ribbons the edge reconstruction moves both the Fermi energy and the flat band down by several hundred meV, and the flat band is always found to be below the Fermi energy. The states featured by the flat band are shown to be mainly localized at the atoms belonging to several lattice lines closest to the edges. For armchair ribbons the edge reconstruction strongly modifies the band structure in the region close to the Fermi energy, leading to the appearance of a band gap even for ribbons which were predicted to be metallic in the model of standard armchair edges. The gap widths are, however, strongly different in magnitude and behave in different ways regarding the ribbon width.
