First-principles Study of Electronic and Magnetic Properties of Two-dimensional Hexagonal Boron Nitride Doped with Germanium and Tin Atoms

Authors

  • Dipak Adhikari Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal; Department of Physics, Prithvi Narayan Campus, Tribhuvan University, Pokhara, Nepal
  • Jeewan Panthee Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal
  • Saurabh Lamsal Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal
  • Kapil Adhikari Department of Physics, Prithvi Narayan Campus, Tribhuvan University, Pokhara, Nepal; Gandaki University, Pokhara, Nepal
  • Narayan Prasad Adhikari Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal
  • Nurapathi Pantha Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal

Keywords:

Band gap, density functional theory, formation energy, half metallicity

Abstract

For the study of geometrical structure, stability, and electronic and magnetic properties of Germanium and tin-doped two-dimensional hexagonal boron nitride (h-BN), First-principles calculations have been carried out. Plane-wave pseudo-potential method in association with the density functional theory (DFT) framework used in Quantum ESPRESSO codes has been implemented to perform the calculations. A 3X3 supercell size substitutional doping of a single Boron or Nitrogen atom was carried out for the study. Pristine h-BN showed non-magnetic behavior with comprehensive gap material having an indirect band gap of 4.64eV. The doping effect of Ge and Sn atoms at the B-site was energetically more favorable than N-site. The defected h-BN sheet was found to be severely distorted with remarkable alteration in bond length and angles around the defected sites. Ge doped h-BN showed semiconducting properties with a reduced band gap in comparison to the insulating nature of pristine h-BN, whereas half metallicity was noticed in Sn doped h-BN system. Both the systems showed a magnetic moment of 1.0 µB.

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Published

2022-08-24

How to Cite

First-principles Study of Electronic and Magnetic Properties of Two-dimensional Hexagonal Boron Nitride Doped with Germanium and Tin Atoms. (2022). Journal of Institute of Science and Technology, 27(1), 149-158. https://doi.org/10.3126/jist.v27i1.46717

Issue

Vol. 27 No. 1 (2022)

Section

Research Articles

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How to Cite

First-principles Study of Electronic and Magnetic Properties of Two-dimensional Hexagonal Boron Nitride Doped with Germanium and Tin Atoms. (2022). Journal of Institute of Science and Technology, 27(1), 149-158. https://doi.org/10.3126/jist.v27i1.46717