10.1007/s40089-021-00330-4

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

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  • Lalmuan Chhana1,
  • Lalmuanpuia Vanchhawng2,
  • Dibya Prakash Rai2,
  • Ramesh Chandra Tiwari1,
  • Lalhriat Zuala*2,
  1. Department of Physics, School of Physical Sciences, Mizoram University, Aizawl, Mizoram, 796004, IN
  2. Physical Sciences Research Centre, Department of Physics, Pachhunga University College, Aizawl, Mizoram, 796 001, IN

Published in Issue 2021-03-04

How to Cite

Chhana, L., Vanchhawng, L., Rai, D. P., Tiwari, R. C., & Zuala, L. (2021). Comparative study of half-metallic ferromagnetic behaviour in ZnO monolayer doped with boron and carbon atoms. International Nano Letters, 11(2 (June 2021). https://doi.org/10.1007/s40089-021-00330-4
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Abstract

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

Keywords

  • II-VI Semiconductors,
  • Monolayer,
  • Half-metallic,
  • Ferromagnets,
  • Density functional theory,
  • Doping

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