Morbec, JM and Rahman, G (2013) Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: A nab initio study. Physical Review B, 87 (11).

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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 (V C and V Si ) and double (V Si V Si and V Si V C) vacancies are observed to induce magnetism in Z-SiCNRs. The presence of a single V Si does not affect the half-metallic behavior of pristine Z-SiCNRs; however, a single V C 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 V i N C not only suppresses the oscillatory type magnetism of V Si V C 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.

Item Type: Article
Additional Information: © American Physical Society. This is the final published version of the article (version of record). It first appeared online via American Physical Society at https://doi.org/10.1103/physrevb.87.115428 - please refer to any applicable terms of use of the publisher.
Subjects: Q Science > QC Physics
Divisions: Faculty of Natural Sciences > School of Chemical and Physical Sciences
Depositing User: Symplectic
Date Deposited: 25 Oct 2019 08:24
Last Modified: 25 Oct 2019 14:10
URI: http://eprints.keele.ac.uk/id/eprint/7079

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