Effects of Cu Doping on Electronic Structure and Electrical Transport Properties of ZnO Oxide*

Abstract

Abstract: The electronic states and the electrical transport properties of the Cu doped wurrite type ZnO have been investigated by the plane wave ultro-soft seudo-potentials based on the density functional theory calculations. The calculational results show that the Cu doped wurrite type ZnO has approximately 0.6 eV direct band gap and it is p type semiconductor, there are newly formed bands within the valence bands and conducting bands that are from the electons of dopant Cu. The bands near Fermi level are formed by the Cup, Cud as well as the Op state electrons and there are high interactions between them. The analyzing results of the electrical transport properties show that carriers within the valence bands have heavy effective mass and the carriers within the conduction bands have light effective mass for the Cu doped wurrite type ZnO. The carrier transport process is estimated to be accomplished by the Cup, Cud as well as the Op state electrons. Furthermore, the energy gap for electron or hole carriers to surpass is narrowed by Cu doping for Zn.

Key words: Materials, ZnO oxide, Cu doping, electronic structures, electrical transport properties

CLC Number:

O481
TN377

WEI Jin-ming, ZHANG Fei-peng, ZHANG Jiu-xing. Effects of Cu Doping on Electronic Structure and Electrical Transport Properties of ZnO Oxide*[J]. J4, 2014, 31(3): 372-378.

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