Redistribution of π and σ electrons in boron-doped graphene from DFT investigation

An energy gradient appears for π electrons

Juan Liu; Tongxiang Liang; Rui Tu; Wensheng Lai; Yuejun Liu


Scholarcy highlights

  • An energy gradient appears for π electrons
  • This work provides a theoretical analysis of Pi and Sigma electron redistribution in boron-doped graphene by density functional theory
  • An energy gradient appears for π electrons which homogeneously distributed in pristine graphene evolving into a distribution with energies gradually decreasing from the substitutional boron to further carbon atoms
  • An increasing boron concentration makes σ electrons changed from localized states to delocalized states, which is attributed to the impurity bands caused by the formation of BC and BB bonds
  • An opposite charge transfer direction for π and σ electrons is observed which further confirms that the substitutional boron in graphene acts as the π acceptor and σ donor
  • A better understanding of redistribution of electrons in graphene is either as the prerequisite to explore the root cause of change in microscopic properties or as a foundation for further application of dopants doped graphene or carbon materials

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