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Defective graphene and nanoribbons: electronic, magnetic and structural properties

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  • Thiago Guerra
  • Sérgio Azevedo
  • Marcelo Machado

Abstract

We make use of first-principles calculations, based on the density functional theory (DFT), to investigate the alterations at the structural, energetic, electronic and magnetic properties of graphene and zigzag graphene nanoribbons (ZGNRs) due to the inclusion of different types of line and punctual defects. For the graphene it is found that the inclusion of defects breaks the translational symmetry of the crystal with drastic changes at its electronic structure, going from semimetallic to semiconductor and metallic. Regarding the magnetic properties, no magnetization is observed for the defective graphene. We also show that the inclusion of defects at ZGNRs is a good way to create and control pronounced peaks at the Fermi level. Furthermore, defective ZGNRs structures show magnetic moment by supercell up to 2.0μ B . For the non defective ZGNRs is observed a switch of the magnetic coupling between opposite ribbon edges from the antiferromagnetic to the ferrimagnetic and ferromagnetic configurations. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2016

Suggested Citation

  • Thiago Guerra & Sérgio Azevedo & Marcelo Machado, 2016. "Defective graphene and nanoribbons: electronic, magnetic and structural properties," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 89(3), pages 1-9, March.
    • Handle: RePEc:spr:eurphb:v:89:y:2016:i:3:p:1-9:10.1140/epjb/e2016-60932-x
    DOI: 10.1140/epjb/e2016-60932-x
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    Cited by:

    1. Masrour, R. & Jabar, A., 2018. "Size and diluted magnetic properties of diamond shaped graphene quantum dots: Monte Carlo study," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 497(C), pages 211-217.

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    Solid State and Materials;

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