期刊
NANOTECHNOLOGY
卷 21, 期 50, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0957-4484/21/50/505202
关键词
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资金
- National Natural Science Foundation of China [60776014, 60876002, 10804096, 50920105101, 10979002, 10904127]
- Zhejiang University-Helmholtz cooperation fund
- Ministry of Education of China [MS2010ZJDX048]
- Department of Science and Technology of Zhejiang Province
- Baoyugang Foundation of Zhejiang University
First-principles calculations are performed to study the geometry, electronic structure and magnetic properties of light non-metallic atom-doped graphene (B, N, O and F). The planar structure and the quasi-linear energy dispersion near the Dirac point remain through doping with B and N atoms, by which p-type doping and n-type doping graphene are respectively induced. A bandgap of about 0.5 eV is generated through O doping, and geometrically the O atom is also in the graphene plane. No magnetic moment is detected in B-, N- and O-doped graphene. For F doping, the F atom bonds with one of the carbon atoms close to the vacancy, with the other two carbon atoms undergoing a Jahn-Teller distortion. A weak polarized magnetic moment of 0.71 mu(B) is detected through F doping.
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