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《Chinese Journal of Semiconductors》 2007-05
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First-Principles Calculation of ZnO Doped with Ag

Wan Qixin,Xiong Zhihua,Rao Jianping,Dai Jiangnan,Le Shuping, Wang Guping,and Jiang Fengyi(Education Ministry Engineering Research Center for Luminescent Materials and Devices,Institute of Materials Science, Nanchang University,Nanchang 330047,China)  
A method using first principles and pseudopotentials based on density functional theory is applied to calculate the geometric structure,the formation energy of impurities,and the electronic structure of ZnO doped with Ag.The calculations indicate that ZnO doped with Ag expands.Furthermore,Ag dopants prefer to occupy the substitutional Zn sites,and an Ag substitution at a Zn site behaves as a deep acceptor.Our results are in good agreement with other calculated and experimental results.
【Fund】: 国家高技术研究发展计划(批准号:2003AA302160);; 电子信息产业发展基金(批准号:2004125)资助项目~~
【CateGory Index】: TN304
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