• 文献标题:   pi-Bonding-dominated energy gaps in graphene oxide
  • 文献类型:   Article
  • 作  者:   TRAN NTT, LIN SY, GLUKHOVA OE, LIN MF
  • 作者关键词:  
  • 出版物名称:   RSC ADVANCES
  • ISSN:   2046-2069
  • 通讯作者地址:   Natl Cheng Kung Univ
  • 被引频次:   4
  • DOI:   10.1039/c6ra00662k
  • 出版年:   2016

▎ 摘  要

The chemical bonding in graphene oxide with oxygen concentrations from 50% to 1% is investigated using first-principle calculations. The energy gaps are mainly determined by the competition of the orbital hybridizations in the C-C, O-O, and C-O bonds. They are very sensitive to changes in the oxygen concentration and distribution. Five types of p-bonding exist on moving from full to vanishing adsorption, namely complete termination, partial suppression, 1D bonding, deformed planar bonding, and the well-behaved type. They can account for the finite and gapless characteristics, corresponding to O-concentrations of >25% and <3%, respectively. The feature-rich chemical bonding dominates the band structures and density of states, leading to diverse electronic properties.