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Comparative study of half-metallic ferromagnetic behaviour in ZnO monolayer doped with boron and carbon atoms

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Abstract

Electronic band structures of B- and C-doped ZnO monolayers (ML) at high doping concentration are studied based on spin-polarized plane-wave DFT with Projector Augmented Wave Potentials and Generalized Gradient Approximation. Our results show that both the B- and C-doped structures at 3.13% impurity atom per supercell exhibit half-metallic ferromagnetic behaviour due to the spin-polarized 2p orbitals of the dopant atom, which are localized within the energy gap of the host lattice. A net magnetic moment of 1μB and 2μB are, respectively, found in the B- and C-doped structures mainly due to the partially filled dopant atom 2 p orbitals. Due to ferromagnetic coupling, magnetic moments from the neighbouring Zn atoms and the subsequent O atoms also contribute to the net magnetic moment. At a higher doping concentration of 6.25% impurity atom per supercell, both the materials completely transformed into metal. It is also found that while C doping maintains its ferromagnetic property at this doping concentration, the B-doped ZnO ML becomes antiferromagnetic metal. Our findings would provide valuable theoretical data for material scientists in fabrication of the doped ZnO ML in laboratory

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Acknowledgements

Financial support for this research work was provided by SERB-DST, Govt. of India vide Grant No EEQ/2018/000854 Dated 23rd May 2019 as Major Research Project.

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Authors and Affiliations

  1. Physical Sciences Research Centre, Department of Physics, Pachhunga University College, Aizawl, Mizoram, 796 001, India

    Lalmuanpuia Vanchhawng, Dibya Prakash Rai & Lalhriat Zuala

  2. Department of Physics, School of Physical Sciences, Mizoram University, Aizawl, Mizoram, 796004, India

    Lalmuan Chhana & Ramesh Chandra Tiwari

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  1. Lalmuan Chhana
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Correspondence to Ramesh Chandra Tiwari or Lalhriat Zuala.

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Chhana, L., Vanchhawng, L., Rai, D.P. et al. Comparative study of half-metallic ferromagnetic behaviour in ZnO monolayer doped with boron and carbon atoms. Int Nano Lett 11, 113–123 (2021). https://doi.org/10.1007/s40089-021-00330-4

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