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AbstractAbstract
[en] Highlights: • Electronic properties of graphene oxide (GO) are investigated. • Stability of different models of GO are studied by phonon dispersion. • Variation in properties of graphene by functionalizing oxygen groups are explored. • Electronic and vibrational properties of GO for different O/C ratio are studied. The structural, electronic and vibrational properties of graphene oxide (GO) with varying proportion of epoxy and hydroxyl functional groups have been studied using density functional theory. The functional groups and oxygen density have an obvious influence on the electronic and vibrational properties. The dependence of band gap on associated functional groups and oxygen density shows a possibility of tuning the band gap of graphene by varying the functional groups as well as oxidation level. The absorption of high oxygen content in graphene leads to the gap opening and resulting in a transition from semimetal to semiconductor. Phonon dispersion curves show no imaginary frequency or no softening of any phonon mode throughout the Brillouin zone which confirms the dynamical stability of all considered GO models. Different groups and different oxygen density result into the varying characteristics of phonon modes. The computed results show good agreement with the experimental observations. Our results present interesting possibilities for engineering the electronic properties of graphene and GO and impact the fabrication of new electronics.
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S1386947717305787; Available from http://dx.doi.org/10.1016/j.physe.2017.07.002; Copyright (c) 2017 Elsevier B.V. All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
Journal
Physica E. Low-Dimensional Systems and Nanostructures (Print); ISSN 1386-9477;
; v. 93; p. 332-338

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