期刊
JOURNAL OF APPLIED PHYSICS
卷 115, 期 15, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4871465
关键词
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资金
- Global COE Program by MEXT Japan through the Nanoscience and Quantum Physics Project of the Tokyo Institute of Technology, JSPS KAKENHI [26390062]
- MEXT [25107005]
- MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy
- Grants-in-Aid for Scientific Research [25107005, 26390062] Funding Source: KAKEN
We investigate hydrogen adsorption effects on stabilities and electronic properties of nitrogen defects in graphene using first-principles electronic-structure calculations within the density-functional theory. We find that the adsorption of hydrogen atoms on the pyridine-type nitrogen defects in graphene becomes energetically favorable, whereas in the case of the substitutional nitrogen defect the hydrogen adsorption becomes unfavorable. We also find that a transition from p-type to n-type doping properties occurs by hydrogen adsorption on the pyridine-type defects, suggesting that even the carrier type is controllable in nitrogen-doped graphene. (C) 2014 AIP Publishing LLC.
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