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Electron energy and optical characteristics of two-dimensional graphene boronitride structures

Authors
  • Litinskii, A. O.1
  • Hien, Ta Dinh1
  • 1 Volgograd State Technical University, Volgograd, Russia , Volgograd (Russia)
Type
Published Article
Journal
Russian Journal of Physical Chemistry B
Publisher
Pleiades Publishing
Publication Date
Nov 01, 2014
Volume
8
Issue
6
Pages
787–792
Identifiers
DOI: 10.1134/S1990793114050194
Source
Springer Nature
Keywords
License
Yellow

Abstract

The density functional theory (DFT) calculation scheme that explicitly included or neglected dispersion interactions and was adapted for systems with translational symmetry was used to calculate the electron energy spectra and the optical absorption curves of finite-layer graphene boronitride structures. Explicit inclusion of dispersion interactions considerably affected the calculated energy gains resulting from the formation of alternating graphene boronitride layers. The energy gap between the occupied and vacant states was very small or absent in these structures. In the optical absorption spectra of multilayer structures, the bands inherent in monolayer graphene and boronitride structures appeared (with a slight shift) depending on whether the number of layers was even or odd; in the case of the odd number of layers, this depended on whether the graphene or boronitride planes were “external.”

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