• 文献标题:   Ab Initio Modeling of Graphene Functionalized with Boron and Nitrogen
  • 文献类型:   Article, Proceedings Paper
  • 作  者:   WOINSKA M, MILOWSKA K, MAJEWSKI JA
  • 作者关键词:  
  • 出版物名称:   ACTA PHYSICA POLONICA A
  • ISSN:   0587-4246 EI 1898-794X
  • 通讯作者地址:   Univ Warsaw
  • 被引频次:   3
  • DOI:  
  • 出版年:   2012

▎ 摘  要

We investigate theoretically the electronic properties of graphene functionalized with nitrogen and boron atoms substituted into the graphene monolayer. Our study is based on the ab initio calculations in the framework of the density functional theory. We predict the dependence of the energy band gap, binding energy per atom, and the shift of the Fermi level on the concentration of dopants. Moreover, we examine the influence of the distribution of B/N atoms on the specified properties.