Journal
MATERIALS & DESIGN
Volume 87, Issue -, Pages 969-973Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.matdes.2015.08.027
Keywords
ZnO; Doping; Oxygen vacancy; First-principles
Categories
Funding
- National Natural Science Foundation of China [11374204, 61404081, 51402186]
- Shanghai Municipal Education Commission and Shanghai Education Development Foundation [13SG52]
- Science and Technology Commission of Shanghai Municipality [12JC1404400, 14520501000]
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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.
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