Tuning the electronic structure of graphene nanoribbons through chemical edge modification : a theoretical study
By Zhengfei Wang, Qunxiang Li, Huaixiu Zheng, Hao Ren, H. Su, Q. Shi, Jie Chen. 2007
147 citations recorded by the source corpus.
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 ${t}_{1}$ 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.
Subfields: Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/79bf341cc81abbabd169d327fc0ac4ab11484e3f
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In Electrical and Electronic Engineering
In Materials Chemistry
Citations in the corpus
- Charge transport in disordered graphene-based low dimensional materials (2008, background): “Furthermore, it has been shown that edge deformations [34, 35] and strain [70, 71] signifi cantly change the band gap of armchair GNRs, turning metallic ribbons into semiconducting ones, even when calculated with the N-N tight-binding model.”
- First principle calculations of the electronic properties of nitrogen-doped carbon nanoribbons with zigzag edges (2008, unknown): “[20] Wang ZF, Li QX, Zheng HX, Ren H, Su HB, Shi QW, et al.”