Eur. Phys. J. B (2016) 89: 58
https://doi.org/10.1140/epjb/e2016-60932-x

Regular Article

Defective graphene and nanoribbons: electronic, magnetic and structural properties

¹ Departamento de Física/CCEN, Universidade Federal da Paraíba Caixa Postal 5008, 58051-900 João Pessoa-PB, Brazil
² Departamento de Física, Universidade Federal de Pelotas Caixa Postal 354, 96010-900 Pelotas-RS, Brazil

^a e-mail: sazevedo@fisica.ufpb.br

Received: 1 December 2015
Received in final form: 18 January 2016
Published online: 2 March 2016

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.