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《Acta Physica Sinica》 2009-08
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First-principles study of the optical properties of ZnO doped with Al,Ni

Guan Li Li Qiang Zhao Qing-Xun Guo Jian-Xin Zhou YangJin Li-Tao Geng Bo Liu Bao-Ting(College of Physics Science and Technology,Hebei University,Baoding 071002,China)  
The lattice structure,band structure,density of state and optical properties of pure ZnO,Al,Ni doped ZnO and Al-Ni codoped ZnO were calculated by first-principles method respectively.The results reveal that the imaginary part of the dielectric function of pure ZnO and Al-ZnO,Ni-ZnO,(Al,Ni)-ZnO have an obvious difference in the low energy range,but are similar in the high energy range.As to the optical properties,the absorption coefficient and reflectivity of Al-ZnO are much smaller than Ni-ZnO,which means a higher transmissivity in the visible light range.Especially,compared with Al,Ni doped ZnO,(Al,Ni)-ZnO has a significant change in the optical properties.
【Fund】： 国家自然科学基金(批准号:10847116 50572021);; 河北省自然科学基金光电材料基地专项项目(批准号:08B007);; 河北大学自然科学科研基金(批准号:y2006080)资助的课题~~
【CateGory Index】： O472.3
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