• 文献标题:   Origin and impact of sublattice symmetry breaking in nitrogen- doped graphene
  • 文献类型:   Article
  • 作  者:   DERETZIS I, LA MAGNA A
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   CNR
  • 被引频次:   11
  • DOI:   10.1103/PhysRevB.89.115408
  • 出版年:   2014

▎ 摘  要

We use the density functional theory to demonstrate that the chemical reactivity of nitrogen atoms with a propagating zigzag edge during the nucleation of graphene grains can give rise to persistent sublattice symmetry breaking phenomena. Their effect on the electronic structure of a formed two-dimensional graphene sheet is studied by unfolding the bands obtained from large supercell calculations. We argue that the loss of inversion symmetry enhances the creation of a band gap when assisted by dopant agglomeration. At higher concentrations of graphitic nitrogen the conduction band gets strongly suppressed, paving the way for the use of nitrogen-doped graphene as a valley-filter component.