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Journal of Nanomaterials
Volume 2015, Article ID 538180, 9 pages
Research Article

First Principles Study of Electronic and Magnetic Properties of Co-Doped Armchair Graphene Nanoribbons

1School of Physics and Optoelectronic Technology, Yangtze University, Jingzhou, Hubei 434023, China
2School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University, Nanjing, Jiangsu 210093, China
3School of Physics, Nanjing University, Nanjing, Jiangsu 210093, China

Received 27 March 2015; Accepted 3 June 2015

Academic Editor: Xuping Sun

Copyright © 2015 Biao Li et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Using the first principles calculations, we have studied the atomic and electronic structures of single Co atom incorporated with divacancy in armchair graphene nanoribbon (AGNR). Our calculated results show that the Co atom embedded in AGNR gives rise to significant impacts on the band structures and the FM spin configuration is the ground state. The presence of the Co doping could introduce magnetic properties. The calculated results revealed the arising of spin gapless semiconductor characteristics with doping near the edge in both ferromagnetic (FM) and antiferromagnetic (AFM) magnetic configurations, suggesting the robustness for potential application of spintronics. Moreover, the electronic structures of the Co-doped AGNRs are strongly dependent on the doping sites and the edge configurations.