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Author:

Li, F. (Li, F..) (Scholars:李钒) | Zhang, F. (Zhang, F..) | Yu, X. (Yu, X..) | Fang, H. (Fang, H..) | Zhang, X. (Zhang, X..) | Lu, Q. (Lu, Q..)

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Scopus PKU CSCD

Abstract:

The crystal structure and electronic sturcture of the Wurtzite type ZnO at different exoteric pressures have been investigated based on the density functional theory calculations of the plane wave. The results show that the lattice parameters of ZnO and ZnO bond length are increased firstly and then decreased with the increase of the external pressure, the ratio of vertical and horizontal axis increases, while the symmety of the structure remain unchanged. The band gaps are all direct gap, the gap width decreases firstly and then increases along with increasing the exoteric pressure. The band gap is 0.908 eV for the un-pressed ZnO and the band gap of the ZnO at 100 GPa is increased to 0.993 eV. The density of states near Fermi level can be increased by increasing the exoteric pressure and the localization of the electrons can be enhanced. The analyzing results has shown that the effective mass of the carriers under the Fermi level can be enhanced firstly and then depressed by increasing the exoteric pressure, the effective mass of the carriers above the Fermi level is slightly light. The distribution of the electrons at different orbitals can be modulated by altering the exoteric pressure.

Keyword:

Crystal geometric structure; Density functional theory; Electronic structures; Pressure effects; Zinc Oxide

Author Community:

  • [ 1 ] [Li, F.]Dept. of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 2 ] [Zhang, F.]Institute of Physics, Henan University of Urban Construction, Pingdingshan, 467036, China
  • [ 3 ] [Yu, X.]Dept. of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 4 ] [Fang, H.]Dept. of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo, 532200, China
  • [ 5 ] [Zhang, X.]Key Lab. of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China
  • [ 6 ] [Lu, Q.]Key Lab. of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China

Reprint Author's Address:

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

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Source :

Piezoelectrics and Acoustooptics

ISSN: 1004-2474

Year: 2015

Issue: 5

Volume: 37

Page: 877-882

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 9

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