| 本征缺陷对Ag掺杂ZnO的影响 |
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| 引用本文： | 万齐欣,熊志华,李冬梅,刘国栋,甘丽新.本征缺陷对Ag掺杂ZnO的影响[J].人工晶体学报,2009,38(5). |
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| 作者姓名： | 万齐欣 熊志华 李冬梅 刘国栋 甘丽新 |
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| 作者单位： | 江西科技师范学院,江西省光电子与通信重点实验室,南昌,330013 |
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| 基金项目： | 国家自然科学基金(No.60767001);;福建师范大学医学光电子科学与技术教育部重点实验室开放基金(No.JYG0802);;江西省教育厅科技项目(赣教技字[2007]281号) |
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| 摘 要： | 采用基于密度泛函理论的第一性原理赝势法对Ag掺杂ZnO体系中Ag缺陷和本征缺陷复合体的几何结构、形成能和电子结构进行了比较研究。研究表明,Ag代替Zn位(AgZn)可以在ZnO中形成受主能级。同时,研究发现,Zni-AgZn和Oi-AgZn的形成能较小,存在的可能性较大。其中,Zni-AgZn呈现明显的n型导电特性,而Oi-AgZn具有p型导电的趋势。因此Oi-AgZn有利于p型ZnO的形成。
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| 关 键 词： | Ag掺杂ZnO 本征缺陷 第一性原理 电子结构 |
Influence of Intrinsic Defects on Ag-doped ZnO |
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| WAN Qi-xin,XIONG Zhi-hua,LI Dong-mei,LIU Guo-dong,GAN Li-xin.Influence of Intrinsic Defects on Ag-doped ZnO[J].Journal of Synthetic Crystals,2009,38(5). |
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| Authors: | WAN Qi-xin XIONG Zhi-hua LI Dong-mei LIU Guo-dong GAN Li-xin |
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| Institution: | Opto-electronics and Communication Key Laboratory of Jiangxi Province;Jiangxi Science & Technology Normal University;Nanchang 330013;China |
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| Abstract: | The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the geometric structure,the formation energy of impurities and the electronic structure of Ag-related defects in Ag-doped ZnO. The results indicated that Ag substituting on Zn site behaved as an acceptor. In Ag-doped ZnO,Zni-AgZn and Oi-AgZn complexes are the most possible complex defect,and Oi can improve the stability and solubility of AgZn defects. |
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| Keywords: | Ag doped ZnO intrinsic defect first principle electronic structure |
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