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Title: Tuning the electronic structure of graphene nanoribbons through chemical edge modification : a theoretical study
Authors: Wang, Z. F.
Li, Qunxiang
Zheng, Huaixiu
Ren, Hao
Su, Haibin
Shi, Q. W.
Chen, Jie
Keywords: DRNTU::Engineering::Materials::Nanostructured materials
Issue Date: 2007
Source: Wang, Z. F., Li, Q., Zheng, H., Ren, H., Su, H., Shi, Q. W., et al. (2007). Tuning the electronic structure of graphene nanoribbons through chemical edge modification: a theoretical study. Physical Review B, 75.
Series/Report no.: Physical review B
Abstract: 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 t1 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.
DOI: 10.1103/PhysRevB.75.113406
Rights: © 2007 American Physical Society. This paper was published in Physical Review B and is made available as an electronic reprint (preprint) with permission of American Physical Society. The paper can be found at: [DOI:]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.
Fulltext Permission: open
Fulltext Availability: With Fulltext
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