Electronic and vibrational spectra of substitutional pair-defects of Boron and Nitrogen atoms in graphene and graphane.

The substitutional doping of graphene and related materials with Boron (B) and/or Nitrogen (N) atoms can be effectively used to tailor their properties for specific applications. In this paper, we investigate the energetics, electronic structures and vibrational spectra of substitutional pair-defects in graphene and graphane. The structural distortions in the vicinity of BN pair-defects are small as compared to the distortions in the vicinity of BB or NN pair-defects. The BB (NN) pair-defects in graphene and graphane transform them into p (n) semiconductors. However, the BN pair-defects doped graphene and graphane are intrinsic semiconductors. The Raman and IR spectra of above mentioned pair-defects have unique features, which can be used to identify these defects in graphene as well as graphane structures. [Display omitted] • Substitutional pair-defects doped in graphene and graphane show their signatures in electronic and optical properties. • BB (NN) pair-defects in graphene and graphane transform them into p(n) type semiconductors. • Raman and IR spectra of pair-defects have unique features, which can be used to identify these defects in graphene as well as graphane structures. [ABSTRACT FROM AUTHOR]