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Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P. and Sánchez-Portal, D. (2002) The SIESTA Method for ab Initio Order-N Materials Simulation. Journal of Physics: Condensed Matter, 14, 2745-2779. https://doi.org/10.1088/0953-8984/14/11/302

has been cited by the following article:

• TITLE: Effect of Boron (Nitrogen)-Divacancy Complex Defects on the Electronic Properties of Graphene Nanoribbon

  AUTHORS: Zhiyong Wang, Junchao Jin, Mengyao Sun

  KEYWORDS: Complex Defects, Electronic Properties, Graphene Nanoribbon

  JOURNAL NAME: Graphene, Vol.6 No.1, January 19, 2017

  ABSTRACT: We report the effect of boron (nitrogen)-divacancy complex defects on the electronic properties of graphene nanoribbon by means of density functional theory. It is found that the defective subbands appear in the conduction band and valence band in accordance with boron (nitrogen)-divacancy defect, respectively; the impurity subbands don’t lead to the transition from the metallic characteristic to a semiconducting one. These complex defects affect the electronic band structures around the Fermi level of the graphene nanoribbon; the charge densities of these configurations have also changed distinctly. It is hoped that the theoretical results are helpful in designing the electronic device.