π-Bonding-dominated energy gaps in graphene oxide

Ngoc Thanh Thuy Tran, Shih Yang Lin, Olga E. Glukhova, Ming Fa Lin

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

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 π-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.

Original languageEnglish
Pages (from-to)24458-24463
Number of pages6
JournalRSC Advances
Volume6
Issue number29
DOIs
Publication statusPublished - 2016 Jan 1

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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