Electronic structure and optical properties of ZnX ( X=O, S, Se, Te): A density functional study

By S. Karazhanov, P. Ravindran, A. Kjekshus, H. Fjellvåg, B. Svensson. 2007

206 citations recorded by the source corpus.

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the local-density approximation (LDA), generalized-gradient approximation, and $\mathrm{LDA}+U$ approaches. Calculations of the optical spectra have been performed for the energy range $0\char21{}20\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers-Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Electronic, Optical and Magnetic Materials

View Paper: https://www.semanticscholar.org/paper/1ba22cce8abedee8dbd4f5ebda075bfba1d727e1

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In Electrical and Electronic Engineering

  1. Teng Zhai
  2. Xiaosheng Fang
  3. Dmitri Golberg
  4. U. Gautam
  5. Liang Li
  6. Yoshio Bando
  7. Limin Wu

In Electronic, Optical and Magnetic Materials

  1. Xiaosheng Fang
  2. Teng Zhai
  3. Dmitri Golberg
  4. Yoshio Bando
  5. Limin Wu
  6. Liang Li

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