Tuning the electronic structures of armchair graphene nanoribbons through chemical edge modification: A theoretical study

Phys. Rev. B 75, 113406 (2007) 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 GNR edge have considerable changes when edge carbon atom...

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Main Authors Wang, Z. F, Zheng, Qunxiang Li. Huaixiu, Ren, Hao, Su, Haibin, Shi, Q. W, Chen, Jie
Format Journal Article
LanguageEnglish
Published 29.03.2007
Subjects
Physics - Materials Science
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Summary:Phys. Rev. B 75, 113406 (2007) 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 GNR edge have considerable changes when edge carbon atoms are bounded to different atoms. By introducing a phenomenological hopping parameter $t_{1}$ for nearest-neighboring 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:10.48550/arxiv.cond-mat/0703794