First-Principles Calculation of Electronic Structure and Optical Properties of Sb-Doped ZnO
ZHANG Fu-Chun1,2, ZHANG Zhi-Yong3, ZHANG Wei-Hu1,2, YAN Jun-Feng3, YUN Jiang-Ni3
1Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi'an 7100682College of Physics and Electronic Information, Yan'an University, Yan'an 7160003Information Science and Technology Institution, Northwest University, Xi'an 710127
First-Principles Calculation of Electronic Structure and Optical Properties of Sb-Doped ZnO
ZHANG Fu-Chun1,2, ZHANG Zhi-Yong3, ZHANG Wei-Hu1,2, YAN Jun-Feng3, YUN Jiang-Ni3
1Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi'an 7100682College of Physics and Electronic Information, Yan'an University, Yan'an 7160003Information Science and Technology Institution, Northwest University, Xi'an 710127
摘要The geometric structure, electronic structure, optical properties and the formation energy of Sb-doped ZnO with the wurtzite structure are investigated using the first-principles ultra-soft pseudo-potential approach of plane wave based upon the density functional theory. The calculated results indicate that the volume of ZnO doped with Sb becomes larger, and the doping system yields the lowest formation energy of Sb on the interstitial site and the oxygen site. Furthermore, Sb dopant first occupies the octahedral oxygen sites of the wurtzite structure. It is found that Sb substituting on oxygen site behaves as a deep acceptor and shows the p-type degenerate semiconductor character. After doping, the electron density difference demonstrates the considerable electron charge density redistribution, which induces the effect of Sb-doped ZnO to increase the charge overlap between atoms. The density of states move towards lower energy and the optical band gap is broadened. Our calculated results are in agreement with other experimental results and could make more precise monitoring and controlling possible during the growth of ZnO p-type materials.
Abstract：The geometric structure, electronic structure, optical properties and the formation energy of Sb-doped ZnO with the wurtzite structure are investigated using the first-principles ultra-soft pseudo-potential approach of plane wave based upon the density functional theory. The calculated results indicate that the volume of ZnO doped with Sb becomes larger, and the doping system yields the lowest formation energy of Sb on the interstitial site and the oxygen site. Furthermore, Sb dopant first occupies the octahedral oxygen sites of the wurtzite structure. It is found that Sb substituting on oxygen site behaves as a deep acceptor and shows the p-type degenerate semiconductor character. After doping, the electron density difference demonstrates the considerable electron charge density redistribution, which induces the effect of Sb-doped ZnO to increase the charge overlap between atoms. The density of states move towards lower energy and the optical band gap is broadened. Our calculated results are in agreement with other experimental results and could make more precise monitoring and controlling possible during the growth of ZnO p-type materials.
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2008, Vol. 25 
