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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vol. 665Theoretical Study of the Electronic Structures of...

Theoretical Study of the Electronic Structures of Na-Doped ZnO

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Abstract:

The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the formation energy of impurities and the electronic structure of ZnO doped with Na. In Na-doped ZnO, Na_O is the most unstable than the other cases. Simultaneously, Na_Zn is more stable than Na_i according to that Na_Zn have smaller formation energy. Furthermore, the electronic structure of Na-doped ZnO indicates that that Na_Zn behaves as an acceptor, while Na_i behaves as a donor.

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Periodical:

Applied Mechanics and Materials (Volume 665)

Pages:

124-127

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.665.124

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Online since:

October 2014

Authors:

Qi Xin Wan*, Bi Lin Shao, Zhi Hua Xiong, Dong Mei Li, Guo Dong Liu

Keywords:

Electronic Structures, First-Principles, Na, Zinc Oxide (ZnO)

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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