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
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 t1 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.
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