本征缺陷对Ag掺杂ZnO的影响

人工晶体学报 ›› 2009, Vol. 38 ›› Issue (5): 1202-1206.

本征缺陷对Ag掺杂ZnO的影响

万齐欣;熊志华;李冬梅;刘国栋;甘丽新

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

出版日期:2009-10-15 发布日期:2021-01-20
基金资助:
国家自然科学基金(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(JYG0802);江西省教育厅科技项目(赣教技字[2007]281号)

Influence of Intrinsic Defects on Ag-doped ZnO

WAN Qi-xin;XIONG Zhi-hua;LI Dong-mei;LIU Guo-dong;GAN Li-xin

Online:2009-10-15 Published:2021-01-20

摘要/Abstract

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.

关键词: Ag掺杂ZnO;本征缺陷;第一性原理;电子结构

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.

Key words: 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.

中图分类号:

TG174.44

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): 1202-1206.

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): 1202-1206.

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