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Phys. Rev. B 75, 113406 (2007) [4 pages]

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

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Z. F. Wang1, Qunxiang Li1,*, Huaixiu Zheng1, Hao Ren1, Haibin Su2, Q. W. Shi1, and Jie Chen3,†
1Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People’s Republic of China
2School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, 639798, Singapore
3Electrical and Computer Engineering, University of Alberta, Alberta, Canada AB T6G 2V4

Received 25 September 2006; revised 30 December 2006; published 27 March 2007

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.

© 2007 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.75.113406
DOI:
10.1103/PhysRevB.75.113406
PACS:
73.61.Wp, 73.20.At

*Corresponding author; Electronic address: liqun@ustc.edu.cn

†Corresponding author; Electronic address: jchen@ece.ualberta.ca

 
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