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arXiv · 1207.6342

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

Juliana M. Morbec·Gul Rahman
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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_SiV_Si and V_SiV_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_SiN_C does not only suppress the oscillatory type magnetism of V_SiV_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-SiCNR are grown under suitable conditions.

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Juliana M. Morbec, Gul Rahman. 2012-07-26. Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: an ab initio study. https://doi.org/10.1103/physrevb.87.115428

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