Comparison of electronic structures of doped ZnS and ZnO calculated by a first-principle pseudopotential method

  • Yoji Imai
  • Akio Watanabe
  • Isao Shimono
Article

DOI: 10.1023/A:1022301907161

Cite this article as:
Imai, Y., Watanabe, A. & Shimono, I. Journal of Materials Science: Materials in Electronics (2003) 14: 149. doi:10.1023/A:1022301907161

Abstract

Electronic band calculations of doped and undoped ZnO and ZnS have been done using density functional theory under the local density approximation so as to clarify the reason of the difference in behaviors of doped ZnO and ZnS. The reason why the electrical conductivity of ZnS is difficult to be increased by doping was discussed. In the case of doped ZnS, an impurity level was generated at deep position below the bottom of the conduction band of the host ZnS lattice and Fermi level was located at this impurity level. On the contrary, the shape of the density of states curve and the band structures of doped and undoped ZnO are alike with each other and the donor band is hybridized with the conduction band of the ZnO host material. This seems to result in contribution of doped electrons to electrical current in the case of doped ZnO.

Copyright information

© Kluwer Academic Publishers 2003

Authors and Affiliations

  • Yoji Imai
    • 1
  • Akio Watanabe
    • 1
  • Isao Shimono
    • 2
  1. 1.National Institute of Advanced Industrial Science and Technology (AIST)IbarakiJapan
  2. 2.Hokkaido Industrial Technology CenterHakodateJapan

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