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The studies on absorption spectra of Y-doped ZnO have presented two distinctly different experimental results, which are the red shift and blue shift on the optical bandgap and absorption spectra when the mole fraction of impurity increases from 0.0313 to 0.0625. To solve this contradiction, the calculations in this paper are carried out by the CASTEP tool in the materials studio software based on the first-principal calculations of norm conserving pseudopotential of the density functional theory, and the geometric structures of ZnO, Zn0.9687Y0.0313O, Zn0.9583Y0.0417O and Zn0.9375Y0.0625O systems are constructed. By using the method of GGA+U, we calculate the band structure, density of state, electron density difference, population, orbital charges and absorption spectrum. The results show that with the doping amount increasing from 0.0313 to 0.0625, both the lattice parameters and the volume of doping system increase: the higher the total energy of the doping system the higher the formation energy of the doping system is, thereby making doping difficult and the stability of the doping system lower Increasing Y-doping concentration weakens the covalent bond, strengthens the ionic bond; as Y doping concentration increases, the Mulliken bond populations and bond lengths of Y-O parallel and vertical to c-axis decrease for the doping system. Meanwhile, the more the Y doping content, the wider the optical bandgap of the doping system becomes and thus more significant the blue shift of absorption spectra of Y-doped ZnO systems will be. The calculation results of absorption spectra of Y-doped ZnO system are consistent with the experimental data. And the contradiction between blue shift and red shift of absorption spectra of Y-doped ZnO system is explained reasonably. These results may contribute to the improvement of the design and the preparation of short wavelength optical devices from Y-doped ZnO.
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Keywords:
- Y-doped ZnO /
- optical bandgap /
- absorption spectrum /
- first-principal calculations
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[30] Guo S Q, Hou Q Y, Zhao C W, Mao F 2014 Acta Phys. Sin. 63 107101 (in Chinese) [郭少强, 侯清玉, 赵春旺, 毛斐 2014 63 107101]
[31] Li P, Deng S H, Zhang L, Li Y B, Yu J Y, Liu D 2010 Chin. J. Chem. Phys. 23 527
[32] Anisimov V V, Zaanen J, Andersen K 1991 Phys. Rev. B 44 943
[33] Anandan S, Muthukumaran S 2013 Opt. Mater. 35 2241
[34] Guo W, Liu T M, Sun R, Chen Y, Zeng W, Wang Z C 2013 Sensors Actuat. B: Chem. 178 53
[35] Ma X G, Miao L, Bie S W, Jiang J J 2010 Solid State Commun. 150 689
[36] Long R, English N J 2009 Appl. Phys. Lett. 94 132102
[37] Sun C Q 2003 Prog. Mater. Sci. 48 521
[38] Hou Q Y, Zhao C W, Jin Y J 2009 Acta Phys. Sin. 58 7136 (in Chinese) [侯清玉, 赵春旺, 金永军 2009 58 7136]
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[1] Mary J A, Vijaya J J, Bououdina M, Kennedy L J, Dai J H, Song Y 2015 Physica E 66 209
[2] Wong K M, Alay A S M, Shaukat A, Fang Y, Lei Y 2013 J. Appl. Phys. 113 014304
[3] Chiu H M, Yang T H, Hsueh Y C, Perng T P, Wu J M 2015 Appl. Catal. B: Environ. 163 156
[4] Ciciliati M A, Silva M F, Fernandes D M, de Melo M A C, Hechenleitner A A W, Pined E A G 2015 Mater. Lett. 159 84
[5] Pessoni H V S, Maia L J Q, Jr A F 2015 Mater. Sci. Semicond. Process. 30 135
[6] Wang C Y, Ma S Y, Li F M, Chen Y, Xu X L, Wang T, Yang F C, Zhao Q, Liu J, Zhang X L, Li X B, Yang X H, Zhu J 2014 Mater. Sci. Semicond. Process. 17 27
[7] Zheng S W, Fan G H, He M, Zhang T 2014 Chin. Phys. B 23 066301
[8] Cao M M, Zhao X R, Duan L B, Liu J R, Guan M M, Guo W R 2014 Chin. Phys. B 23 047805
[9] Heo S, Sharma S K, Lee S, Lee Y, Kim C, Lee B, Lee H, Kim D Y 2014 Thin Solid Films 558 27
[10] Kao M C, Chen H Z, Young S L, Lin C C, Kung C Y 2012 Nanoscale Res. Lett. 7 260
[11] Zheng J H, Song J L, Jiang Q, Lian J S 2012 Appl. Surf. Sci. 258 6735
[12] Hammad T M, Salem J K, Harrison R G 2009 Nano 4 225
[13] Jia T, Wang W, Long F, Fu Z Y, Wang H, Zhang Q J 2009 Mat. Sci. Eng. B 162 179
[14] Gao M, Yang J H, Yang L L, Zhang Y J, Lang J H, Liu H L, Fan H G, Sun Y F, Zhang Z Q, Song H 2012 Superlattices. Micros. 52 84
[15] Chen L L, Xiong Z H 2011 In Photonics and Optoelectronics (SOPO), Symposium on (1-4) IEEE
[16] Bai L N, Sun H M, Lian J S, Jiang Q 2012 Chin. Phys. Lett. 29 117101
[17] Lan Z H, Miao X J 2011 Mater. Sci. Forum 694 928
[18] Lan Z H, Miao X J 2014 Appl. Mech. Mater. 513 70
[19] Wang P, He J F, Guo L X, Yang Y T, Zheng S K 2015 Mat. Sci. Semicon. Proc. 36 36
[20] Mohamed S H, El H M, Ismail M E 2010 J. Nat. Sci. Math. 3 97
[21] Zheng J H, Song J L, Jiang Q, Lian J S 2012 Appl. Surf. Sci. 258 6735
[22] Saoud F S, Plenet J C, Henini M 2015 J. Alloy. Comp. 619 812
[23] Zhang X D, Guo M L, Shen Y Y, Liu C L, Xue Y H, Zhang L H 2012 Comp. Mater. Sci. 54 75
[24] Hapiuk D, Marques M A L, Botti S, Melinon P, Masenelli B, Flores L J A 2015 New J. Phys. 17 043034
[25] Sun J, Zhou X F, Fan Y X, Chen J, Wang H T 2006 Phys. Rev. B 73 045108
[26] Wu H C, Peng Y C, Chen C C 2013 Opt. Mater. 35 509
[27] Huang G Y, Wang C Y, Wang J T 2012 Comput. Phys. Commun. 183 1749
[28] Bai L N, Zheng B J, Lian J S Jiang Q 2012 Solid State Sci. 14 698
[29] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[30] Guo S Q, Hou Q Y, Zhao C W, Mao F 2014 Acta Phys. Sin. 63 107101 (in Chinese) [郭少强, 侯清玉, 赵春旺, 毛斐 2014 63 107101]
[31] Li P, Deng S H, Zhang L, Li Y B, Yu J Y, Liu D 2010 Chin. J. Chem. Phys. 23 527
[32] Anisimov V V, Zaanen J, Andersen K 1991 Phys. Rev. B 44 943
[33] Anandan S, Muthukumaran S 2013 Opt. Mater. 35 2241
[34] Guo W, Liu T M, Sun R, Chen Y, Zeng W, Wang Z C 2013 Sensors Actuat. B: Chem. 178 53
[35] Ma X G, Miao L, Bie S W, Jiang J J 2010 Solid State Commun. 150 689
[36] Long R, English N J 2009 Appl. Phys. Lett. 94 132102
[37] Sun C Q 2003 Prog. Mater. Sci. 48 521
[38] Hou Q Y, Zhao C W, Jin Y J 2009 Acta Phys. Sin. 58 7136 (in Chinese) [侯清玉, 赵春旺, 金永军 2009 58 7136]
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