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.
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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