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27 April 2024

» arxiv » cond-mat/0703794

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Tuning the electronic structures of armchair graphene nanoribbons through chemical edge modification: A theoretical study
Z. F. Wang ; Qunxiang Li. Huaixiu Zheng ; Hao Ren ; Haibin Su ; Q. W. Shi ; Jie Chen ;
Date:	30 Mar 2007
Journal:	Phys. Rev. B 75, 113406 (2007)
Subject:	Materials Science
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 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.
Source:	arXiv, cond-mat/0703794
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