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Title: Optical conductivity of partially oxidized graphene from first principles

We investigate the geometry, electronic structure, and optical properties of partially oxidized graphene using density functional theory. Our calculations show that oxygen atoms are chemisorbed on graphene plane and distort carbon atoms vertically, with almost no change in the in-plane structure. The ground state configurations for different oxygen coverages ranging from 2% to 50% (O/C ratio) are calculated and show the strong tendency of oxygen adatoms to aggregate and form discrete islands on graphene plane. It is found that the opened band gap due to oxygen functionalization depends on the oxygen density and the adsorption configuration. The gap is not significant for oxygen densities lower than 8%. The optical conductivities are calculated in the infrared, visible, and ultraviolet regions and show different characteristic features depending on the degree of oxidation. These results imply that optical measurement techniques can be employed to monitor oxidation (or reduction) process as contact-free methods.
Authors:
;  [1]
  1. Department of Physics, University of Guilan, P. O. Box 41335-1914, Rasht (Iran, Islamic Republic of)
Publication Date:
OSTI Identifier:
22490757
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADSORPTION; ATOMS; CHEMISORPTION; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; GRAPHENE; GROUND STATES; OPTICAL PROPERTIES; OXIDATION; OXYGEN; ULTRAVIOLET RADIATION