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 ( and ) and double ( and ) vacancies are observed to induce magnetism in Z-SiCNRs. The presence of a single does not affect the half-metallic behavior of pristine Z-SiCNRs; however, a single leads to a transition from half-metallic to metallic behavior in Z-SiCNRs due to the edge Si 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 not only suppresses the oscillatory type magnetism of 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.
1 More- Received 24 July 2012
DOI:https://doi.org/10.1103/PhysRevB.87.115428
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