• 文献标题:   Effect of surface doping on the band structure of graphene: a DFT study
  • 文献类型:   Article
  • 作  者:   IYAKUTTI K, KUMAR EM, LAKSHMI I, THAPA R, RAJESWARAPALANICHAMY R, SURYA VJ, KAWAZOE Y
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF MATERIALS SCIENCEMATERIALS IN ELECTRONICS
  • ISSN:   0957-4522 EI 1573-482X
  • 通讯作者地址:   SRM Univ
  • 被引频次:   7
  • DOI:   10.1007/s10854-015-4083-z
  • 出版年:   2016

▎ 摘  要

Various techniques, like doping, vacancy creation, strain engineering are tried to open a gap in the bandstructure of graphene and in some cases the gap has opened up. However, when the gap opens up the Dirac cones disappear. Without Dirac cones, graphene loses all its novelty. So opening a gap in graphene, retaining Dirac cones has become a challenging task. We, through first principles study using Density Functional theory, have done band gap tuning investigations. We have succeeded in opening the band gap, retaining the Dirac cones. Surface doping (adsorption) of various elements are tried and finally surface doping of sulfur is found to induce band gap opening in graphene. The Dirac cones are retained and the graphene is now a semiconductor with fast moving mass-less Dirac Fermions. We are reporting this type of calculations for the first time.