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https://hdl.handle.net/10356/86506
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 Band-gap |
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. | URI: | https://hdl.handle.net/10356/86506 http://hdl.handle.net/10220/45297 |
ISSN: | 2079-4991 | DOI: | 10.3390/nano8020092 | Schools: | School of Electrical and Electronic Engineering | 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 (http://creativecommons.org/licenses/by/4.0/). | Fulltext Permission: | open | Fulltext Availability: | With Fulltext |
Appears in Collections: | EEE Journal Articles |
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The band-gap modulation of graphyne nanoribbons by edge quantum entrapment.pdf | 7.55 MB | Adobe PDF | ![]() View/Open |
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