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Based on the density functional theory (DFT), and using the first-principles plane-wave ultrasoft pseudopotential method, we set up models for a pure ZnO and four different concentrations of Ga-doped ZnO, and the geomertry optimization for the four modes was carried out. The total density of states (TDOS), the band structures (BS) and absorption spectrum were also calculated. Results show that the range of Ga doping amount is limited to 2.08 at% to 6.25 at% in this paper; when the doping concentration of Ga increases, the volume change of the system is not obvious; however, when is energy increases, the system will be unstable, the Burstein-Moss effect of its optical band gap will increase, and the absorption spectrum will shift to high energy. The results of calculation agree with the experimental data.
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Keywords:
- Ga high doped ZnO /
- electronic structure /
- absorption spectrum /
- first-principles
[1] Srikant V, Clarke D R1998 J. App. Phys. 83 5447
[2] Ma Q Z, Ye Z Z, He H P, Zhu L P, Liu W C, Yang Y F, Gong L, Huang J Y, Zhang Y Z, Zhang Y Z, Zhao B H 2008 J. Phys. D: Appl. Phys. 41 055302
[3] Ma Q Z, He H P, Ye Z Z, Zhu L P, Huang J Y, Zhang Y Z, Zhao B H 2008 J. Solid-State Chem. 181 525
[4] Ma Q Z, Ye Z Z, He H P, Zhu L P, Wang J R, Zhao B H 2007 Mater. Lett. 61 2460
[5] Ma Q Z, Ye Z Z, He H P, Wang J R, Zhu L P, Zhao B H 2008 Vacuum. 82 9
[6] Ma Q Z, Ye Z Z, He H P, Wang J R, Zhu L P, Zhao B H 2008 Mater. Char. 59 124
[7] Ma Q Z, Ye Z Z, He H P, Luo Y, Zhu L P, Huang J Y, Zhang Y Z, Zhao B H 2008 Chem. Phys. Lett. 9 529
[8] Zuo C Y, Wen J, Zhu S L, Zhong C 2010 Opt. Mater. 32 595
[9] Xie F W, Yang P, Li P, Zhang L Q 2012Opt. Commun. 285 2660
[10] Cheng X M, Chien C L 2003 J. Appl. Phys. 93 7876
[11] Li P, Deng S H, Zhang L, Li Y B, Zhang X Y, Xu J R 2010 Comp Mater Sci. 50 153
[12] Ma Q Z, Ye Z Z, He H P, Hu S H, Wang J R, Zhu L P, Zhang Y Z, Zhao B H 2007 J. Cryst. Growth 304 64
[13] Rao T P, Kumar M C S 2010 J. Alloys Compd 506 788
[14] Zhao J L, Sun X W, Ryu H, Moon Y B 2011 Opt. Mater 33 768
[15] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr 220 567
[16] Sorescu M, Diamandescu L, Tarabsanu M D, Teodorescuv V S 2004 J. Mat. Sci. 39 675
[17] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 25604
[18] Zhou K 2010 MD. Dissertation (Zhong Qing: College of Physics of Chongqing University, Chongqing, China) 39-44 (in Chinese) [周科 2010 硕士学位论文 (重庆: 重庆大学) 第39–44页]
[19] Su H B, Dai J N, Pu YWang L L, Fang W Q, Jiang F Y 2006 J. Chin. J. Semicond. 27 1221 (in Chinese) [ 苏宏波, 戴江南, 蒲勇, 王立李, 方文卿, 江风益 2006 半导体学报 27 1221]
[20] Goncalve A, SLima S A M, Davolos M R, Antônio S G, Santos C O P 2006 J. Solid State Chem. 179 1330
[21] Schleife A, Fuchs F, Furthmller J 2006 Phys. Rev. B 73 245212
[22] Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi (b) 243 2054
[23] 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]
[24] Fang R C 2001 JSolid State Spectroscopy (He fei: University of Science and Technology of China Press) p68 (in Chinese) [方容川 2001 固体光谱学 (第二版)(合肥: 中国科学技术出版社) 第68页]
[25] Shen X C 2002 Semiconductor Spectroscopy and Optical Properties (Beijing: Science Press) p140-141 (in Chinese) [沈学础 2002 半导体光谱和光学性质 (第二版) (北京: 科学出版社) 第140–141页]
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[1] Srikant V, Clarke D R1998 J. App. Phys. 83 5447
[2] Ma Q Z, Ye Z Z, He H P, Zhu L P, Liu W C, Yang Y F, Gong L, Huang J Y, Zhang Y Z, Zhang Y Z, Zhao B H 2008 J. Phys. D: Appl. Phys. 41 055302
[3] Ma Q Z, He H P, Ye Z Z, Zhu L P, Huang J Y, Zhang Y Z, Zhao B H 2008 J. Solid-State Chem. 181 525
[4] Ma Q Z, Ye Z Z, He H P, Zhu L P, Wang J R, Zhao B H 2007 Mater. Lett. 61 2460
[5] Ma Q Z, Ye Z Z, He H P, Wang J R, Zhu L P, Zhao B H 2008 Vacuum. 82 9
[6] Ma Q Z, Ye Z Z, He H P, Wang J R, Zhu L P, Zhao B H 2008 Mater. Char. 59 124
[7] Ma Q Z, Ye Z Z, He H P, Luo Y, Zhu L P, Huang J Y, Zhang Y Z, Zhao B H 2008 Chem. Phys. Lett. 9 529
[8] Zuo C Y, Wen J, Zhu S L, Zhong C 2010 Opt. Mater. 32 595
[9] Xie F W, Yang P, Li P, Zhang L Q 2012Opt. Commun. 285 2660
[10] Cheng X M, Chien C L 2003 J. Appl. Phys. 93 7876
[11] Li P, Deng S H, Zhang L, Li Y B, Zhang X Y, Xu J R 2010 Comp Mater Sci. 50 153
[12] Ma Q Z, Ye Z Z, He H P, Hu S H, Wang J R, Zhu L P, Zhang Y Z, Zhao B H 2007 J. Cryst. Growth 304 64
[13] Rao T P, Kumar M C S 2010 J. Alloys Compd 506 788
[14] Zhao J L, Sun X W, Ryu H, Moon Y B 2011 Opt. Mater 33 768
[15] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr 220 567
[16] Sorescu M, Diamandescu L, Tarabsanu M D, Teodorescuv V S 2004 J. Mat. Sci. 39 675
[17] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 25604
[18] Zhou K 2010 MD. Dissertation (Zhong Qing: College of Physics of Chongqing University, Chongqing, China) 39-44 (in Chinese) [周科 2010 硕士学位论文 (重庆: 重庆大学) 第39–44页]
[19] Su H B, Dai J N, Pu YWang L L, Fang W Q, Jiang F Y 2006 J. Chin. J. Semicond. 27 1221 (in Chinese) [ 苏宏波, 戴江南, 蒲勇, 王立李, 方文卿, 江风益 2006 半导体学报 27 1221]
[20] Goncalve A, SLima S A M, Davolos M R, Antônio S G, Santos C O P 2006 J. Solid State Chem. 179 1330
[21] Schleife A, Fuchs F, Furthmller J 2006 Phys. Rev. B 73 245212
[22] Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi (b) 243 2054
[23] 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]
[24] Fang R C 2001 JSolid State Spectroscopy (He fei: University of Science and Technology of China Press) p68 (in Chinese) [方容川 2001 固体光谱学 (第二版)(合肥: 中国科学技术出版社) 第68页]
[25] Shen X C 2002 Semiconductor Spectroscopy and Optical Properties (Beijing: Science Press) p140-141 (in Chinese) [沈学础 2002 半导体光谱和光学性质 (第二版) (北京: 科学出版社) 第140–141页]
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