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

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dc.creatorWang, Z. F.
dc.creatorZheng, Qunxiang Li. Huaixiu
dc.creatorRen, Hao
dc.creatorSu, Haibin
dc.creatorShi, Q. W.
dc.creatorChen, Jie
dc.date2007-03-30
dc.date.accessioned2026-07-07T07:54:46Z
dc.date.available2026-07-07T07:54:46Z
dc.descriptionWe 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.
dc.description4 pages and 4 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0703794
dc.identifierhttp://arxiv.org/abs/cond-mat/0703794
dc.identifierPhys. Rev. B 75, 113406 (2007)
dc.identifierdoi:10.1103/PhysRevB.75.113406
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/126737
dc.subjectMaterials Science
dc.titleTuning the electronic structures of armchair graphene nanoribbons through chemical edge modification: A theoretical study
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