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Title: Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.
Authors:
 [1] ;  [2] ;  [3]
  1. Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar 364001 (India)
  2. V. B. Institute of Science, Department of Physics, C. U. Shah University, Wadhwan City - 363030, Surendranagar (India)
  3. Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara-390002 (India)
Publication Date:
OSTI Identifier:
22304277
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; APPROXIMATIONS; DENSITY FUNCTIONAL METHOD; ELECTRICAL PROPERTIES; ENERGY GAP; GRAPHENE; LATTICE PARAMETERS; NANOSTRUCTURES; OXIDES; PHONONS; PHYSICAL PROPERTIES; SIMULATION; STABILITY; WAVE PROPAGATION