The interaction between oxygen vacancies and doping atoms in ZnO

被引：48
作者：
Si, Xiaodong [1 ]
Liu, Yongsheng [1 ]
Wu, Xinfang [1 ]
Lei, Wei [1 ]
Xu, Juan [1 ]
Du, Wenlong [1 ]
Zhou, Tao [1 ]
Lin, Jia [1 ]
机构：
[1] Shanghai Univ Elect Power, Inst Solar Energy, Shanghai 200090, Peoples R China
来源：
MATERIALS & DESIGN | 2015年 / 87卷
基金：
中国国家自然科学基金;
关键词：
ZnO; Doping; Oxygen vacancy; First-principles; DOPED ZNO; OPTICAL-PROPERTIES; MAGNETIC-PROPERTIES; 1ST-PRINCIPLES CALCULATIONS; WURTZITE ZNO; BAND-GAP; AL; DEFECTS;
D O I：
10.1016/j.matdes.2015.08.027
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Three different kinds of typical p-type impurities, (Ag, N and K) ZnO crystals, with and without oxygen vacancy are studied, respectively. The lattice structure, band structure, density of state and formation energy of oxygen vacancies were calculated on intrinsic crystal and defect crystal with oxygen vacancies. The calculation results reveal that lattice constant and unit cell volume increased in accepter doped cells. The formation energy of oxygen vacancies is lowest in K-doped cells, and the Ag-doped one has the highest hole conductivity. It is easier for K-doped to form oxygen vacancies. Finally, effects of oxygen vacancies to the conductivity of three doped systems were studied. (C) 2015 Elsevier Ltd. All rights reserved.
引用
收藏
页码：969 / 973
页数：5
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