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Author:

Zhang, Guang-Lei (Zhang, Guang-Lei.) | Zhang, Fei-Peng (Zhang, Fei-Peng.) | Qin, Guo-Qiang (Qin, Guo-Qiang.) | Zeng, Hong (Zeng, Hong.) | Zhang, Xin (Zhang, Xin.) | Zhang, Jiu-Xing (Zhang, Jiu-Xing.)

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EI Scopus PKU CSCD

Abstract:

The lattice structure and electronic structure of the Ca doped wurtzite type ZnO have been systematically investigated by the ab-initial calculations based on the density functional theory calculations under the generallized gradient approximation, the electrical properties have been analyzed thereafter. The results show that the lattice decreases for the doped system. The Ca doped wurtzite type ZnO is semiconductor with approximate 1.5 eV direct band gap. The energy bands for the doped system near Fermi level are composed by Ca s, Ca p, Zn p and O p state electrons, the valence bands are mainly composed by the p state electrons. There are strong interactions between Ca s, Zn p and the O p electrons. The carriers near the Fermi level show increased concentration, lowered velocity and enhanced effective mass. The carrier transport is accomplished by Ca s, Zn p and the O p electrons between valance bands and conduction bands. The Ca doped system should have higher conductivity and Seebeck coefficient as well as improved electrical performance.

Keyword:

Electrons Density functional theory Energy gap Semiconductor doping Fermi level Electronic structure Zinc Zinc sulfide Lattice theory Zinc oxide Calcium

Author Community:

  • [ 1 ] [Zhang, Guang-Lei]School of Materials Sciences and Engineering, Shijiazhuang Tiedao University, Shijiazhuang, China
  • [ 2 ] [Zhang, Fei-Peng]Beijing Key Lab. of Energy Nanomaterials, Advanced Technology & Materials Co. Ltd., China Iron & Steel Research Institute Group, Beijing , China
  • [ 3 ] [Zhang, Fei-Peng]Key Lab. of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Sciences and Engineering, Beijing University of Technology, Beijing , China
  • [ 4 ] [Qin, Guo-Qiang]School of Materials Sciences and Engineering, Shijiazhuang Tiedao University, Shijiazhuang, China
  • [ 5 ] [Zeng, Hong]Beijing Key Lab. of Energy Nanomaterials, Advanced Technology & Materials Co. Ltd., China Iron & Steel Research Institute Group, Beijing , China
  • [ 6 ] [Zhang, Xin]Key Lab. of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Sciences and Engineering, Beijing University of Technology, Beijing , China
  • [ 7 ] [Zhang, Jiu-Xing]Key Lab. of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Sciences and Engineering, Beijing University of Technology, Beijing , China

Reprint Author's Address:

  • [zhang, fei-peng]beijing key lab. of energy nanomaterials, advanced technology & materials co. ltd., china iron & steel research institute group, beijing , china;;[zhang, fei-peng]key lab. of advanced functional materials, chinese ministry of education, college of materials sciences and engineering, beijing university of technology, beijing , china

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Source :

Journal of Synthetic Crystals

ISSN: 1000-985X

Year: 2014

Issue: 8

Volume: 43

Page: 2016-2021

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: 8

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