Hydrogen adsorption and anomalous electronic properties of nitrogen-doped graphene

Journal Article · Mon Apr 21 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4871465· OSTI ID:22273580

Fujimoto, Yoshitaka ^[1]; Saito, Susumu ^[1]

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1. Department of Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Meguro-ku, Tokyo 152-8551 (Japan)

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.

• OSTI ID: 22273580
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRONIC STRUCTURE
GRAPHENE
HYDROGEN
NITROGEN
N-TYPE CONDUCTORS
PHASE STABILITY
POINT DEFECTS
P-TYPE CONDUCTORS
PYRIDINE