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The geometrical structures, electronic structures, densities of states and optical properties of undoped ZnO, and Yb2+- and Yb3+-doped ZnO are calculated based on the first-principles density function theory pseudopotential method. The calculated results show that the system exhibits lower energy and better stability after the ytterbium incorporation, and a new localized band appears between the valance and conduct. The ytterbium with different valences has different influences on the electronic structure and optical properties. The imaginary parts of dielectric function of Yb2+- and Yb3+-doped ZnO both exhibit a new peak of 0.46 eV compared with that of undoped ZnO, Their static dielectric constants increase obviously, the absorption band edges are shifted toward the longer wavelengths, and strong absorption peaks appear at 0.91 eV. The reason for the phenomena is also discussed in this paper.
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Keywords:
- doping /
- ZnO /
- different valences /
- first-principles
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[5] Wang Y S, Thomas P J, O'Brien P 2006 J. Phys. Chem. B 110 21412
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[11] Phan D T, Farag A A M, Yakuphanoglu F, Chung G S 2012 J. Electroceram 29 12
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[21] Yoon H, Wu J H, Min J H, Lee J S, Ju J S, Kim Y K 2012 J. Appl. Phys. 111 07B523
[22] Luo L, Huang F Y, Guo G J, Tanner P A, Chen J, Tao Y T, Zhou Jun, Yuan L Y, Chen S Y, Chueh Y L, Fan H H, Li K F, Cheah K W 2012 J. Nanosci. Nanotechnol. 12 2417
[23] Liu Y S, Luo W Q, Li R F, Zhu H M, Chen X Y 2009 Opt. Express 17 9748
[24] Wu Y X, Hu Z X, Gu S L, Qu L C, Li T, Zhang H 2011 Acta Phys. Sin. 60 017101 (in Chinese) [吴玉喜, 胡智向, 顾书林, 渠立成, 李腾, 张昊 2011 60 017101]
[25] Soumahoro I, Schmerber G, Douayar A, Colis S, Abd-Lefdil M, Hassanain N, Berrada A, Muller D, Slaoui A, Rinnert H, Dinia A 2011 J. Appl. Phys. 109 033708
[26] Meng X Q, Liu C R, Wu F M, Li J B 2011 J. Colloid Interface Sci. 358 334
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[1] Ozgur U, Alivov Y I, Liu C, Teke A, Reshchikov M A, Dogan S, Avrutin V, Cho S J, Morkoc H 2005 J. Appl. Phys. 98 041301
[2] Law M, Greene L E, Johnson J C, Saykally R, Yang P D 2005 Nat. Mater. 4455
[3] Wang Z L 2004 J. Phys.: Condens. Matter 16 R829
[4] Makino T, Chia C H, Tuan N T, Sun H D, Segawa Y, Kawasaki M, Ohtomo A, Tamura K, Koinuma H 2000 Appl. Phys. Lett. 77 975
[5] Wang Y S, Thomas P J, O'Brien P 2006 J. Phys. Chem. B 110 21412
[6] Chen Y W, Liu Y C, Lu S X, Xu C S, Shao C L, Wang C, Zhang J Y, Lu Y M, Shen D Z, Fan X W 2005 J. Chem. Phys. 123 134701
[7] Lu X C, Ji Y J, Zhao J Q, Liu L Q, Sun Z P, Dong H L 2010 Acta Phys. Sin. 59 4925 (in Chinese) [刘小村, 季燕菊, 赵俊卿, 刘立强, 孙兆鹏, 董和磊 2010 59 4925]
[8] Singh A V, Mehra R M, Buthrath N, Wakahara A, Yoshida A 2001 J. Appl. Phys. 90 5661
[9] Lu J G, Ye Z Z, Zhuge F, Zeng Y J, Zhao B H, Zhu L P 2004 Appl. Phys. Lett. 85 3134
[10] Han T, Meng F Y, Zhang S, Cheng X M, Oh J I 2011 J. Appl. Phys. 110 063724
[11] Phan D T, Farag A A M, Yakuphanoglu F, Chung G S 2012 J. Electroceram 29 12
[12] Assadi M H N, Zheng R K, Li S, Ringer S R 2012 J. Appl. Phys. 111 113901
[13] Mezdrogina M M, Eremenko M V, Golubenko S M, Razumov S N 2012 Phys. Solid State 54 1235
[14] Singh T, Mountziaris T J, Maroudas D 2010 Appl. Phys. Lett. 97 073120
[15] Xu A W, Gao Y, Liu H Q 2002 J. Catal. 207 151
[16] Yunusova A N, Marisov M A, Semashko V V, Nurtdinova L A, Korableva S L 2012 Opt. Commun. 285 3832
[17] Shi H X, Zhang T Y, An T C, Li B, Wang X 2012 J. Colloid Interface Sci. 380 121
[18] Liu Y S, Luo W Q, Li R F, Liu G K, Antonio M R, Chen X Y 2008 J. Phys. Chem. C 112 686
[19] Zeng X Y, Yuan J L, Zhang L 2008 J. Phys. Chem. C 112 3503
[20] Mezdrogina M M, Eremenko M V, Golubenko S M, Razumov S N 2012 Phys. Solid State 54 1235
[21] Yoon H, Wu J H, Min J H, Lee J S, Ju J S, Kim Y K 2012 J. Appl. Phys. 111 07B523
[22] Luo L, Huang F Y, Guo G J, Tanner P A, Chen J, Tao Y T, Zhou Jun, Yuan L Y, Chen S Y, Chueh Y L, Fan H H, Li K F, Cheah K W 2012 J. Nanosci. Nanotechnol. 12 2417
[23] Liu Y S, Luo W Q, Li R F, Zhu H M, Chen X Y 2009 Opt. Express 17 9748
[24] Wu Y X, Hu Z X, Gu S L, Qu L C, Li T, Zhang H 2011 Acta Phys. Sin. 60 017101 (in Chinese) [吴玉喜, 胡智向, 顾书林, 渠立成, 李腾, 张昊 2011 60 017101]
[25] Soumahoro I, Schmerber G, Douayar A, Colis S, Abd-Lefdil M, Hassanain N, Berrada A, Muller D, Slaoui A, Rinnert H, Dinia A 2011 J. Appl. Phys. 109 033708
[26] Meng X Q, Liu C R, Wu F M, Li J B 2011 J. Colloid Interface Sci. 358 334
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