π-Bonding-dominated energy gaps in graphene oxide

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

研究成果: Article

6 引文 斯高帕斯(Scopus)

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 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.

原文English
頁(從 - 到)24458-24463
頁數6
期刊RSC Advances
6
發行號29
DOIs
出版狀態Published - 2016 一月 1

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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