The electrical conductivity of zinc oxide crystals. First principles study


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Authors

  • А Усеинов
  • Б Усеинов
  • А Акилбеков
  • Е Бекжанов

DOI:

https://doi.org/10.32523/2616-6836-2020-130-1-90-99

Abstract

In this work, we calculated the levels of the charge transition using the methods of the density functional theory of the impurity hydrogen atom in the volume of zinc oxide. For pure zinc oxide, the obtained band gap is in good agreement with the experimental data (3.52 eV versus 3.44 eV [1]). As a result of calculations, it was shown that hydrogen adsorption is energetically favorable at all positions in the lattice if the defect is positively charged. From the relaxation analysis it follows that the positions of hydrogen on the bond between zinc and oxygen atoms (Zn-O bond) are less advantageous, since they lead to strong relaxation. The incorporation of hydrogen leads to the appearance of defect levels in the band structure of the crystal near the bottom of the conduction band and characterizes it as a “shallow donor," a donor impurity with a low ionization potential. To confirm the small-donor nature of the hydrogen atom, the optical levels of the transition of the charge state were calculated taking into account the correction of “displacement” and defect-defect interaction. As a result, it was shown that impurity centers
are positively charged for almost all values of the Fermi energy in the entire forbidden zone, which indicates a low binding energy of the electron charge on the impurity atom and the appearance of an electric current even at low temperatures.

Published

2022-07-05

How to Cite

Усеинов, А., Усеинов, Б., Акилбеков, А., & Бекжанов, Е. (2022). The electrical conductivity of zinc oxide crystals. First principles study. BULLETIN OF THE L.N. GUMILYOV EURASIAN NATIONAL UNIVERSITY PHYSICS. ASTRONOMY SERIES, 130(1), 90–99. https://doi.org/10.32523/2616-6836-2020-130-1-90-99

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