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Tuning the electronic structure of graphene nanoribbons through chemical edge modification: A theoretical study
Open accessAbstract
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the graphene nanoribbon (GNR) edge have considerable changes when edge carbon atoms are bounded to different atoms. By introducing a phenomenological hopping parameter ${t}_{1}$ for nearest-neighbor hopping to represent various chemical edge modifications, we investigated the electronic structural changes of nanoribbons with different widths based on the tight-binding scheme. Theoretical results show that addends can change the band structures of armchair GNRs and even result in observable metal-to-insulator transition.
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Cites
Two-dimensional gas of massless Dirac fermions in graphene
Novoselov, K. S., Geim, A. K., Morozov, S. V., Jiang, D., Katsnelson, M. I., Grigorieva, I. V., Dubonos, S. V., & Firsov, A. A. (2005) · Nature · doi:10.1038/nature04233 · Cited by 21,611
Berger, C., Song, Z., Li, T., Li, X., Ogbazghi, A. Y., Feng, R., Dai, Z., Marchenkov, A. N., Conrad, E. H., First, P. N., et al. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp040650f · Cited by 3,548
Cited by
Electronic Transport Properties of Individual Chemically Reduced Graphene Oxide Sheets
Gómez-Navarro, C., Weitz, R. T., Bittner, A. M., Scolari, M., Mews, A., Burghard, M., & Kern, K. (2007) · Nano Letters · doi:10.1021/nl072090c · Cited by 2,389
Structure of graphene and its disorders: a review
Yang, G., Li, L., Lee, W. B., & Ng, M. C. (2018) · Science and Technology of Advanced Materials · doi:10.1080/14686996.2018.1494493 · Cited by 759
Zeng, M., Xiao, Y., Liu, J., Yang, K., & Fu, L. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00633 · Cited by 574
Huang, B., Li, Z., Liu, Z., Zhou, G., Hao, S., Wu, J., Gu, B.-L., & Duan, W. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp8021024 · Cited by 536
Rational Fabrication of Graphene Nanoribbons Using a Nanowire Etch Mask
Bai, J., Duan, X., & Huang, Y. (2009) · Nano Letters · doi:10.1021/nl900531n · Cited by 397
Metadata
- Authors
- Wang, Z. F., Li, Q., Zheng, H., Ren, H., Su, H., Shi, Q. W., & Chen, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2007-03-27
- Volume
- 75
- Issue
- 11
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2158373056
- Cited by
- 176
- References
- 2
- FWCI
- 6.76
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Wang, Z. F., Li, Q., Zheng, H., Ren, H., Su, H., Shi, Q. W., & Chen, J. (2007). Tuning the electronic structure of graphene nanoribbons through chemical edge modification: A theoretical study. Physical Review B. https://doi.org/10.1103/physrevb.75.113406
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