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Title: The band-gap modulation of graphyne nanoribbons by edge quantum entrapment
Authors: Liu, Yonghui
Bo, Maolin
Huang, Yongli
Sun, Chang Qing
Keywords: Bond Relaxation
Issue Date: 2018
Source: Liu, Y., Bo, M., Sun, C. Q., & Huang, Y. (2018). The band-gap modulation of graphyne nanoribbons by edge quantum entrapment. Nanomaterials, 8(2), 92-.
Series/Report no.: Nanomaterials
Abstract: Using ab initio calculation coupled with the bond-order-length-strength (BOLS) approximation, we investigate the configurations and electronic properties of (α, β)-graphyne nanoribbons (GYNRs) with armchair (AGYNRs) and zigzag (ZGYNRs) edges. Our investigation shows that the armchair-edged β-GYNRs and all α-GYNRs are semiconductors with suitable band-gaps, and that their band-gaps increase as the widths of nanoribbons decrease; on the other hand, zigzag-edged β-GYNRs appear to be zero-band-gap materials. Observation results suggest that (i) atomic undercoordination shortens and stiffens the C–C bond, which contributes to the Hamiltonian and hence widens the band-gap intrinsically; (ii) zigzag-edged β-GYNRs lack a band-gap due to the edge-undercoordinated atoms lacking the energy to open the β-graphyne gap; and (iii) the edge-undercoordination of atoms occurs during charge entrapment.
ISSN: 2079-4991
Rights: © 2018 The Author(s). Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:EEE Journal Articles

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