Effect of surface doping on the band structure of graphene: a DFT study

K. Iyakutti, E. Mathan Kumar, I. Lakshmi, Ranjit Thapa, R. Rajeswarapalanichamy, V. J. Surya, Y. Kawazoe

研究成果: Article査読

16 被引用数 (Scopus)


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 massless Dirac Fermions. We are reporting this type of calculations for the first time.

ジャーナルJournal of Materials Science: Materials in Electronics
出版ステータスPublished - 2016 3月 1

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 原子分子物理学および光学
  • 凝縮系物理学
  • 電子工学および電気工学


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