• 文献标题:   Elastic and electronic properties of oxygen plasma-treated graphene sheets from first principles
  • 文献类型:   Article
  • 作  者:   NASEHNIA F, SEIFI M
  • 作者关键词:   oxygen plasmatreated graphene, dft, elastic propertie, electronic propertie
  • 出版物名称:   INTERNATIONAL JOURNAL OF MODERN PHYSICS B
  • ISSN:   0217-9792 EI 1793-6578
  • 通讯作者地址:   Univ Guilan
  • 被引频次:   0
  • DOI:   10.1142/S0217979217500540
  • 出版年:   2017

▎ 摘  要

Mechanical and electronic properties of oxygen plasma-treated graphene sheets are investigated using density functional theory (DFT). Oxygen plasma-treated graphene is modeled using a graphene sheet with adsorbed epoxide functional groups (C-O-C) on its one side. The most stable configurations of such oxidized graphene sheets with different O/C ratios ranging from 12.5% to 50% are then calculated. In the special case of O/C = 50% (fully oxidized surface), both single- and double-sided oxidation cases are considered. The elastic and electronic properties of the energetically most favorable configurations are evaluated under the tensile and compressive loads in harmonic range. For structures with high O/C ratios (O/C >= 25%), the elastic constants (modulus of elasticity and bulk modulus) are significantly smaller than those of graphene while for low O/C ratios (O/C