Tuning the electronic structure of graphene nanoribbons through chemical edge modification : a theoretical study

Tuning the electronic structure of graphene nanoribbons through chemical edge modification : a theoretical study

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 bou...

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Bibliographic Details
Main Authors: Wang, Z. F., Li, Qunxiang, Zheng, Huaixiu, Ren, Hao, Su, Haibin, Shi, Q. W., Chen, Jie
Other Authors: School of Materials Science & Engineering
Format: Article
Language:English
Published: 2011
Subjects:
DRNTU::Engineering::Materials::Nanostructured materials
Online Access:https://hdl.handle.net/10356/92142
http://hdl.handle.net/10220/6914
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Institution: Nanyang Technological University
Language: English
Description
Summary: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 t1 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.

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