• 文献标题:   Effect of oxidation of graphene nanoribbons on electronic and magnetic properties
  • 文献类型:   Article
  • 作  者:   OWENS FJ
  • 作者关键词:   oxidised grapheme, band gap, semiconducting, ionization potential, ferromagnetism
  • 出版物名称:   MOLECULAR PHYSICS
  • ISSN:   0026-8976
  • 通讯作者地址:   CUNY Hunter Coll
  • 被引频次:   3
  • DOI:   10.1080/00268970802541186
  • 出版年:   2008

▎ 摘  要

The electronic properties, band gap and ionization potential as well as the energies of the singlet and triplet states of zigzag and armchair graphene nanoribbons are calculated as a function of the number of oxygen atoms on the ribbon employing density functional theory at B3LYP/6-31G* level. The calculated band gaps indicate that both structures are semiconducting. The band gap of the armchair ribbons initially decreases followed by an increase with oxygen number. For zigzag ribbons the band gap decreases with increasing oxygen number whereas the ionization potential increases with oxygen content. In both armchair and zigzag ribbons the ionization potential shows a gradual increase with the number of oxygen atoms. Some of the oxygenated ribbons calculated have triplet ground states and have the density of states at the Fermi level for spin down greater than spin up suggesting the possibility they may be ferromagnetic semiconductors.