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《Journal of Functional Materials》 2013-04
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First-principles study on electronic structure and optical properties of wurtzite ZnO doped with Ca

LIN Lin,ZHAO Chun-wang,YING Chun(College of Sciences,Inner Mongolia University of Technology,Hohhot 010051,China)  
Electronic structures and optical properties of pure and Ca-doped wurtzite ZnO have been investigated by first-principles study.Our results show that the band gap of Ca-doped ZnO becomes wider as a function of Ca doping concentration.As a result,the optical properties of Ca-doped ZnO have been changed correspondingly.The statics dielectric function becomes smaller as the increasing of Ca doping concentration.Furthermore,new absorption peaks appear in the absorption spectrum and the imaginary part of dielectric function of the Ca-doped ZnO,respectively,and blue shift occurs to the absorption edge,as compared with the pure ZnO.
【Fund】: 国家自然科学基金资助项目(11062008);; 内蒙古工业大学科学研究资助项目(X201221)
【CateGory Index】: O469
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