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The Band-Gap Modulation of Graphyne Nanoribbons by Edge Quantum Entrapment.
Yonghui Liu1, Maolin Bo2, Chang Qing Sun3
1Key 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, China. yonghui_liu3@163.com.
Nanomaterials (Basel, Switzerland)
|February 8, 2018
Summary
This study reveals that graphyne nanoribbons (GYNRs) exhibit tunable electronic properties. Armchair-edged and alpha-graphyne nanoribbons are semiconductors, while zigzag-edged beta-graphyne nanoribbons are zero-band-gap materials.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Graphyne nanoribbons (GYNRs) are novel 2D materials with potential electronic applications.
- Understanding the influence of edge structure on GYNR properties is crucial for their design.
Purpose of the Study:
- To investigate the electronic properties and configurations of alpha- and beta-graphyne nanoribbons (GYNRs).
- To analyze the impact of armchair (AGYNRs) and zigzag (ZGYNRs) edges on GYNR electronic behavior.
Main Methods:
- Utilized ab initio calculations.
- Employed the bond-order-length-strength (BOLS) approximation.
Main Results:
- Armchair-edged beta-GYNRs and all alpha-GYNRs are semiconductors with tunable band-gaps.
- Band-gaps increase with decreasing nanoribbon width for these materials.
- Zigzag-edged beta-GYNRs exhibit zero-band-gap characteristics due to edge undercoordination.
Conclusions:
- Atomic undercoordination at edges affects C-C bond properties and band-gaps.
- Edge undercoordination in zigzag-edged beta-GYNRs prevents band-gap opening.
- Charge entrapment is linked to edge-undercoordinated atoms.
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