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采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法, 建立了纯的和四种不同Ga掺杂量的ZnO超胞模型, 分别对模型进行了几何结构优化、能带结构分布、态密度分布和吸收光谱的计算. 结果表明, 在本文限定的Ga掺杂量2.08 at%6.25 at%的范围内, 随着Ga掺杂量的增加, 掺杂后的ZnO体系体积变化不是很大, 但是, 掺杂体系ZnO的能量增加, 掺杂体系变得越来越不稳定, 同时, 掺杂体系ZnO的Burstein-Moss 效应越显著, 最小光学带隙变得越宽, 吸收带边越向高能方向移动. 计算结果和实验结果相一致.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
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[17] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 25604
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[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]
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[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 物理学报 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 物理学报 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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