Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: An ab initio study

Juliana M. Morbec and Gul Rahman
Phys. Rev. B 87, 115428 – Published 20 March 2013

Abstract

Using ab initio calculations based on density functional theory, we investigate the effects of vacancies on the electronic and magnetic properties of zigzag SiC nanoribbons (Z-SiCNR). Single (VC and VSi) and double (VSiVSi and VSiVC) vacancies are observed to induce magnetism in Z-SiCNRs. The presence of a single VSi does not affect the half-metallic behavior of pristine Z-SiCNRs; however, a single VC leads to a transition from half-metallic to metallic behavior in Z-SiCNRs due to the edge Si p orbitals and the atoms surrounding the vacancy. The interactions of vacancies with foreign impurity atoms (B and N) are also investigated, and it is observed that VSiNC not only suppresses the oscillatory type magnetism of VSiVC but also retains the half-metallic character of the pristine Z-SiCNRs. The defect formation energies of vacancies can be reduced by substitutional B and N atoms. We believe that ferromagnetism is expected if Z-SiCNRs are grown under suitable conditions.

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  • Received 24 July 2012

DOI:https://doi.org/10.1103/PhysRevB.87.115428

©2013 American Physical Society

Authors & Affiliations

Juliana M. Morbec1,* and Gul Rahman2,†

  • 1Instituto de Ciências Exatas, Universidade Federal de Alfenas, 37130-000 Alfenas, MG, Brazil
  • 2Department of Physics, Quaid-i-Azam University, Islamabad 45320, Pakistan

  • *jmmorbec@gmail.com
  • gulrahman@qau.edu.pk

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Issue

Vol. 87, Iss. 11 — 15 March 2013

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