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Electronic Properties of Nitrogen-Atom-Adsorbed Graphene Nanoribbons With Armchair Edges

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3 Author(s)
Shan Sheng Yu ; Department of Materials Science , Jilin University, Changchun, China ; Wei Tao Zheng ; Qing Jiang

Using first-principles calculations based on density functional theory, we systematically study adsorption of nitrogen atom on graphene nanoribbons with armchair edges (AGNRs). It is found that the N atom prefers to be adsorbed at the edge. The adsorption mechanism is discussed from the strong hybridization between the electron states in both N adatom and AGNR. It is also exhibited that the ??p-d molecular bands appear in the electronic structures. For some AGNRs, the electronic structures are spin-polarized, in which the ??p-d molecular bands are split off. However, other AGNRs are spin-unpolarized, which can be turned into p-type AGNRs. These results indicate that the properties of AGNRs can be strongly modified through the adsorption of N atom.

Published in:

IEEE Transactions on Nanotechnology  (Volume:9 ,  Issue: 2 )