• 文献标题:   Ab initio study of structural and electronic properties of partially reduced graphene oxide
  • 文献类型:   Article, Proceedings Paper
  • 作  者:   LUNDIE MJ, TOMIC S, SLJIVANCANIN Z
  • 作者关键词:   graphene oxide, semiconducting graphene, quantum dot
  • 出版物名称:   PHYSICA SCRIPTA
  • ISSN:   0031-8949 EI 1402-4896
  • 通讯作者地址:   Univ Salford
  • 被引频次:   5
  • DOI:   10.1088/0031-8949/2014/T162/014019
  • 出版年:   2014

▎ 摘  要

Controlled reduction of graphene oxide (GO) is a promising method to tune the electronic band gap of this two-dimensional material in the energy range of the visible light spectrum. By means of ab initio calculations, based on density functional theory at the generalized gradient approximation level, we investigated electronic properties of partially reduced graphene oxide, modelled as periodic array of small islands of pristine graphene embedded in an infinite sheet of GO. The calculations demonstrated that, by varying the size of the graphene islands from two to eight carbon atoms, it was possible to tune the electronic band gap in a range from 4.38 to 1.31 eV, which is of great importance to the utilization of graphene-based materials in photonic devices.