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Effect of Phosphorus Substitution on Stability, Electronic, and Magnetic Properties of SiC Hybrid

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Abstract

The effect of different concentrations of P-atom-substituted SiC sheet were studied using ab initio calculations within the density functional theory. For dosage concentrations ranging from 1/32 to 8/32, structural, electronic, and magnetic properties are reported and discussed. Thermal stability performed using phonon dispersion analysis and molecular dynamic calculations shows that P-substituting SiC hybrid is an exothermic process. All the substituted systems are indirect band gap semiconductors with strongly bonded C-, Si-, and P-atoms accompanied by an appreciable electron transfer from Si- and P- towards C-atoms. Doping with P decreases the gap of pure SiC and varies it in the interval (1.37–1.81 eV) for different dosages. Moreover, spin-polarized calculations show that the configurations with 1/32 to 4/32 concentrations exhibit a magnetic behavior and Curie temperature is determined for ferromagnetic structures. For dosage concentrations larger than 5/32, the structures are nonmagnetic.

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Acknowledgments

The authors acknowledge the financial support from Centre National pour la Recherche Scientifique et Technique” (CNRST)-Morocco.

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Authors and Affiliations

  1. LPHE, Modeling and Simulations, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco

    L. B. Drissi & F. El Yahyaoui

  2. CPM, Centre of Physics and Mathematics, Faculty of Science, Mohammed V University in Rabat, Rabat, Morocco

    L. B. Drissi

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  1. L. B. Drissi
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  2. F. El Yahyaoui
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Correspondence to L. B. Drissi.

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Drissi, L.B., Yahyaoui, F.E. Effect of Phosphorus Substitution on Stability, Electronic, and Magnetic Properties of SiC Hybrid. J Supercond Nov Magn 30, 2099–2106 (2017). https://doi.org/10.1007/s10948-017-4019-3

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  • DOI: https://doi.org/10.1007/s10948-017-4019-3

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