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作者:

Li, F.-S. (Li, F.-S..) | Yu, X.-Y. (Yu, X.-Y..) | Zhang, F.-P. (Zhang, F.-P..) | Peng, J.-Y. (Peng, J.-Y..) | Fang, H. (Fang, H..) | Zhang, X. (Zhang, X..)

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摘要:

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. © 2016, Chinese Journal of High Pressure Physics. All right reserved.

关键词:

Electrical properties; High pressure effects; Optical properties; ZnO oxide

作者机构:

  • [ 1 ] [Li, F.-S.]Department of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 2 ] [Yu, X.-Y.]Department of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 3 ] [Zhang, F.-P.]School of Science, Henan University of Urban Construction, Pingdingshan, 467036, China
  • [ 4 ] [Peng, J.-Y.]Department of Chemistry and Biological Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 5 ] [Fang, H.]Department of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 6 ] [Zhang, X.]Key Laboratory of Advanced Functional Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China

通讯作者信息:

  • [Yu, X.-Y.]Department of Physics and Electronic Engineering, Guangxi Normal University for NationalitiesChina

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来源 :

Chinese Journal of High Pressure Physics

ISSN: 1000-5773

年份: 2016

期: 2

卷: 30

页码: 101-108

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