The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment
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 a...
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MDPI AG
2018-02-01
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| Series: | Nanomaterials |
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| Online Access: | http://www.mdpi.com/2079-4991/8/2/92 |
| _version_ | 1811275192643616768 |
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| author | Yonghui Liu Maolin Bo Chang Qing Sun Yongli Huang |
| author_facet | Yonghui Liu Maolin Bo Chang Qing Sun Yongli Huang |
| author_sort | Yonghui Liu |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-12T23:33:39Z |
| format | Article |
| id | doaj.art-50219925bb4148a3b3f62684ff943f9d |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-04-12T23:33:39Z |
| publishDate | 2018-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-50219925bb4148a3b3f62684ff943f9d2022-12-22T03:12:12ZengMDPI AGNanomaterials2079-49912018-02-01829210.3390/nano8020092nano8020092The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum EntrapmentYonghui Liu0Maolin Bo1Chang Qing Sun2Yongli Huang3Key Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Hunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, ChinaCollege of Mechanical and Electrical Engineering, Yangtze Normal University, Chongqing 408100, ChinaSchool of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798, SingaporeKey Laboratory of Low-Dimensional Materials and Application Technologies, Ministry of Education, Hunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, ChinaUsing 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.http://www.mdpi.com/2079-4991/8/2/92bond relaxationband-gapcharge entrapmentedge-undercoordinationGYNRs |
| spellingShingle | Yonghui Liu Maolin Bo Chang Qing Sun Yongli Huang The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment Nanomaterials bond relaxation band-gap charge entrapment edge-undercoordination GYNRs |
| title | The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment |
| title_full | The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment |
| title_fullStr | The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment |
| title_full_unstemmed | The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment |
| title_short | The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment |
| title_sort | band gap modulation of graphyne nanoribbons by edge quantum entrapment |
| topic | bond relaxation band-gap charge entrapment edge-undercoordination GYNRs |
| url | http://www.mdpi.com/2079-4991/8/2/92 |
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