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Using the density-functional theory, the electronic structures of pure and Li-N, Li-2N codoped wurtzite ZnO systems are explored. It is find that Li-N and Li-2N codoped wurtzite ZnO systems each cause the Fermi level to cross the top of the valence band and to form shallow acceptor level, which indicates that p-type ZnO system can be obtained by codoping Li and N. Moreover, the carrier concentration is enhanced in the Li-2N codoped system and this structure is more favorable for the formation of p-type ZnO.
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Keywords:
- first-principles /
- density functional theory /
- p-type ZnO /
- codoping
[1] Tang Z K, Wong G K L, Yu P 1998 Appl. Phys. Lett. 72 3270
[2] Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[3] Zuo C Y,Wen J, Zhu S L, Zhong C 2010 Optical Materials 32 595
[4] Bu I Y Y 2011 Appl. Surf. Sci. 257 6107
[5] Zhang S B, Wei S H, Zunger A 2001 Phys. Rev. B 63 075205
[6] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. 38 L166
[7] Hong Q L, Soo J C 2011 J. Phys. D: Appl. Phys. 44 125104
[8] Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳, 曹全喜, 李建涛 2008 57 3138]
[9] Wang X H, Yao B, Wei Z P, Shen D Z, Zhang Z Z, Li B H, Lu Y M, Zhao D X, Zhang J Y, Fan X W, Guan L X, Cong C X 2006 J. Phys. D: Appl. Phys. 39 4568
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[1] Tang Z K, Wong G K L, Yu P 1998 Appl. Phys. Lett. 72 3270
[2] Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[3] Zuo C Y,Wen J, Zhu S L, Zhong C 2010 Optical Materials 32 595
[4] Bu I Y Y 2011 Appl. Surf. Sci. 257 6107
[5] Zhang S B, Wei S H, Zunger A 2001 Phys. Rev. B 63 075205
[6] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. 38 L166
[7] Hong Q L, Soo J C 2011 J. Phys. D: Appl. Phys. 44 125104
[8] Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳, 曹全喜, 李建涛 2008 57 3138]
[9] Wang X H, Yao B, Wei Z P, Shen D Z, Zhang Z Z, Li B H, Lu Y M, Zhao D X, Zhang J Y, Fan X W, Guan L X, Cong C X 2006 J. Phys. D: Appl. Phys. 39 4568
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