人工晶体学报
人工晶體學報
인공정체학보
2009年
5期
1202-1206
,共5页
万齐欣%熊志华%李冬梅%刘国栋%甘丽新
萬齊訢%熊誌華%李鼕梅%劉國棟%甘麗新
만제흔%웅지화%리동매%류국동%감려신
Ag掺杂ZnO%本征缺陷%第一性原理%电子结构
Ag摻雜ZnO%本徵缺陷%第一性原理%電子結構
Ag참잡ZnO%본정결함%제일성원리%전자결구
Ag doped ZnO%intrinsic defect%first principle%electronic structure
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.
採用基于密度汎函理論的第一性原理贗勢法對Ag摻雜ZnO體繫中Ag缺陷和本徵缺陷複閤體的幾何結構、形成能和電子結構進行瞭比較研究.研究錶明,Ag代替Zn位(AgZn)可以在ZnO中形成受主能級.同時,研究髮現, Zni-AgZn和Oi-AgZn的形成能較小,存在的可能性較大.其中,Zni-AgZn 呈現明顯的n型導電特性,而Oi-AgZn具有p型導電的趨勢.因此Oi-AgZn有利于p型ZnO的形成.
채용기우밀도범함이론적제일성원리안세법대Ag참잡ZnO체계중Ag결함화본정결함복합체적궤하결구、형성능화전자결구진행료비교연구.연구표명,Ag대체Zn위(AgZn)가이재ZnO중형성수주능급.동시,연구발현, Zni-AgZn화Oi-AgZn적형성능교소,존재적가능성교대.기중,Zni-AgZn 정현명현적n형도전특성,이Oi-AgZn구유p형도전적추세.인차Oi-AgZn유리우p형ZnO적형성.
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.
