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Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures
Open accessAbstract
We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that all the nanoribbons are semiconductors with suitable band gaps similar to silicon. And their band gaps decrease as widths of nanoribbons increase. We also find that the band gap is at the Γ point for all graphdiyne ribbons and it is at the X point for all graphyne ribbons. Of particular interest, the band gap of zigzag graphyne nanoribbons show a unique “step effect” as the width increases. This property is good for tuning of the energy band gap, as in a certain range of the ribbon width, the energy gap remains constant and in reality the edge cannot be as neat as that in a theoretic model.
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Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Graphdiyne and graphyne: from theoretical predictions to practical construction
Li, Y., Xu, L., Liu, H., & Li, Y. (2014) · Chemical Society Reviews · doi:10.1039/c3cs60388a · Cited by 1,162
Huang, X., Sheng, P., Tu, Z., Zhang, F., Wang, J., Geng, H., Zou, Y., Di, C.-A., Yi, Y., Sun, Y., et al. (2015) · Nature Communications · doi:10.1038/ncomms8408 · Cited by 855
Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet
Kang, J., Li, J., Wu, F., Li, S.-S., & Xia, J.-B. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp206751m · Cited by 466
High-performance graphdiyne-based electrochemical actuators
Lu, C., Yang, Y., Wang, J., Fu, R., Zhao, X., Zhao, L., Ming, Y., Hu, Y., Lin, H., Tao, X., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-03095-1 · Cited by 361
π-Electron Conjugation in Two Dimensions
Gutzler, R., & Perepichka, D. F. (2013) · Journal of the American Chemical Society · doi:10.1021/ja408355p · Cited by 265
Metadata
- Authors
- Pan, L. D., Zhang, L. Z., Song, B. Q., Du, S. X., & Gao, H.-J.
- Venue
- Applied Physics Letters
- Publisher
- AIP Publishing
- Published
- 2011-04-25
- Volume
- 98
- Issue
- 17
- ISSN
- 0003-6951 (ISSN-L)
- 1077-3118
- OpenAlex
- W1981897786
- Cited by
- 317
- References
- 1
- FWCI
- 11.93
- Type
- journal article
- Language
- en
- Open access
- green
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- Pan, L. D., Zhang, L. Z., Song, B. Q., Du, S. X., & Gao, H.-J. (2011). Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures. Applied Physics Letters. https://doi.org/10.1063/1.3583507
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
