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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.
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Source :
Journal of Synthetic Crystals
ISSN: 1000-985X
Year: 2014
Issue: 8
Volume: 43
Page: 2016-2021
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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