人工晶体学报2009，Vol.38Issue(5)：1202-1206,5.
本征缺陷对Ag掺杂ZnO的影响
Influence of Intrinsic Defects on Ag-doped ZnO
摘要
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.关键词
Ag掺杂ZnO/本征缺陷/第一性原理/电子结构Key words
Ag doped ZnO/ intrinsic defect/ first principle/ electronic structure分类
矿业与冶金引用本文复制引用
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):1202-1206,5.基金项目
国家自然科学基金(No.60767001) （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) （No.JYG0802）
江西省教育厅科技项目(赣教技字[2007]281号) （赣教技字[2007]281号）
