期刊
IEEE TRANSACTIONS ON NANOTECHNOLOGY
卷 9, 期 2, 页码 243-247出版社
IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
DOI: 10.1109/TNANO.2009.2026395
关键词
Doping; graphene; nanotechnology; nitrogen
类别
资金
- National Natural Science Foundation of China [50525204, 50832001]
- National Key Basic Research and Development Program [2004CB619301]
- Automotive Engineering of Jilin University [985]
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 pi(p-d) molecular bands appear in the electronic structures. For some AGNRs, the electronic structures are spin-polarized, in which the pi(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.
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