• 文献标题:   First-principles studies of water adsorption on graphene: The role of the substrate
  • 文献类型:   Article
  • 作  者:   WEHLING TO, LICHTENSTEIN AI, KATSNELSON MI
  • 作者关键词:   adsorption, carbon, density functional theory, doping, nanostructured material, silicon compound, water
  • 出版物名称:   APPLIED PHYSICS LETTERS
  • ISSN:   0003-6951
  • 通讯作者地址:   Univ Hamburg
  • 被引频次:   217
  • DOI:   10.1063/1.3033202
  • 出版年:   2008

▎ 摘  要

We investigate the electronic properties of graphene upon water adsorption and study the influence of the SiO2 substrate in this context using density functional calculations. Perfect suspended graphene is rather insensitive to H2O adsorbates, as doping requires highly oriented H2O clusters. For graphene on a defective SiO2 substrate, we find a strongly different behavior: H2O adsorbates can shift the substrate's impurity bands and change their hybridization with the graphene bands. In this way, H2O can lead to doping of graphene for much lower adsorbate concentrations than for free hanged graphene. The effect depends strongly on the microscopic substrate properties.