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Volume 30 Issue 2
Jun 2016
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Chinese Journal of High Pressure Physics  > 2016  >  30(2): 101-108.
LI Fan-Sheng, YU Xiao-Ying, ZHANG Fei-Peng, PENG Jin-Yun, FANG Hui, ZHANG Xin. Theoretical Investigation on Electronic Structure, Optical Properties and Electrical Properties of Zinc Oxide under High Pressure[J]. Chinese Journal of High Pressure Physics, 2016, 30(2): 101-108. doi: 10.11858/gywlxb.2016.02.003
Citation: LI Fan-Sheng, YU Xiao-Ying, ZHANG Fei-Peng, PENG Jin-Yun, FANG Hui, ZHANG Xin. Theoretical Investigation on Electronic Structure, Optical Properties and Electrical Properties of Zinc Oxide under High Pressure[J]. Chinese Journal of High Pressure Physics, 2016, 30(2): 101-108. doi: 10.11858/gywlxb.2016.02.003
shu

Theoretical Investigation on Electronic Structure, Optical Properties and Electrical Properties of Zinc Oxide under High Pressure

doi: 10.11858/gywlxb.2016.02.003
  • 1.

    Department of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo 532200, China

  • 2.

    School of Science, Henan University of Urban Construction, Pingdingshan 467036, China

  • 3.

    Department of Chemistry and Biological Engineering, Guangxi Normal University for Nationalities, Chongzuo 532200, China

  • 4.

    Key Laboratory of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China

  • Received Date: 07 Apr 2015
  • Rev Recd Date: 30 Apr 2015
    Abstract
  • In the present work, we investigated the crystal structure, electronic structure, optical properties and electrical properties of the wurtzite type ZnO oxide at exoteric pressures of 500 GPa based on the density functional theory ab-initio calculations framework. The results show that the lattice of ZnO is decreased at 500 GPa and, at the same time, the Zn—O bond length and the O—Zn—O bond angle are decreased while, however, the compressibility varies in different crystal directions and the symmetry remains the same. The band gap is direct at 500 GPa with the band gap value rising to 1.65 eV. The number of the energy bands decreases and so does the density of states. An obvious localization effect of the electrons is observed at 500 GPa. The absorption peaks move towards the high energy region, and the absorption decreases for low energy photon and increases for the high energy photon. The results from our analysis show that the density, effective mass and the mobility of the carriers near Fermi level decrease under 500 GPa, leading to a reduced performance of their electrical properties.

     

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