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Title: Hydrogen adsorption and anomalous electronic properties of nitrogen-doped graphene

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.
Authors:
 [1] ;  [1] ;  [2] ;  [2]
  1. Department of Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Meguro-ku, Tokyo 152-8551 (Japan)
  2. (Japan)
Publication Date:
OSTI Identifier:
22273580
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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