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基于密度泛函理论第一性原理方法计算了Al和N共掺对Zn1-xMgxO在紫外光波段和可见光波段光学性质的影响.计算结果表明:光学性质变化主要发生在低能区,在高能区光学性质基本保持不变.介电函数虚部、吸收光谱和消光系数计算表明,Al和N共掺后Zn1-xMgxO的光学吸收边产生红移,对部分紫外光和可见光的吸收增强.介电函数实部和反射光谱计算表明,Al和N共掺后Zn1-xMgxO的反射峰强度增大,静态介电常数ε1(0)从2.64增大为3.23.能量损失谱的计算表明, Al和N共掺后Zn1-xMgxO的等离子体共振频率发生蓝移,共振频率的振幅增大.Effects of Al and N codoping on the optical properties of Zn1-xMgxO in ultraviolet and visual spectral regions have been systematically investigated using density functional theory based on the first-principles method. It is found that the optical properties of Zn1-xMgxO are caused by the codoped Al and N to vary mainly in a low energy region, whereas they remain almost unchanged in a high energy region. The detailed calculations, including the imaginary part of the dielectric constant, absorption spectrum and extinction coefficient, indicate that due to the codoped Al and N, the optical absorption of Zn1-xMgxO shifts toward lower energy and the absorption of the ultraviolet and the visible absorption increase. Study on the real part of the dielectric constant and reflection spectrum of Zn1-xMgxO shows that the codoped Al and N are responsible for the increased reflection peak intensity, and also for the static dielectric constant increasing from 2.64 to 3.23. In addition, the calculations from the current electron energy loss function indicate that the codoped Al and N lead to the enhanced amplitude and the blue shift of the plasma resonant frequency of Zn1-xMgxO.
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Keywords:
- density functional theory /
- ZnO /
- optical property /
- codoping
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[1] Liu H X, Zhou S M, Li S Z, Hang Y, Xu J, Gu S L, Zhang R 2006 Acta Phys. Sin.55 1398 (in Chinese) [刘红霞、周圣明、李抒智、杭 寅、徐 军、顾书林、张 荣 2006 55 1398]
[2] Ohtomo A, Tamura K, Kawasaki M, Makino T, Segawa Y, Tang Z K, Wong G K L, Matsumoto Y, Koinuma K 2000 Appl.Phys.Lett. 77 2204
[3] Zhang F C, Zhang Z Y, Yan J F, Zhang W H 2006 Electron.Compon. Mater.25 31 (in Chinese) [张富春、张志勇、阎军锋、张威虎 2006 电子元件与材料 25 31]
[4] Zhang D H, Zhang X J, Wang Q P, Sun Z 2004 Chin. J. Lumin. 25 111 (in Chinese) [张德恒、张锡健、王卿璞、孙 征 2004 发光学报 25 111]
[5] Bhattacharya P, Das R R, Katiyar R S 2003 Appl. Phys. Lett. 83 2010
[6] Sharma A K, Narayan J, Muth J F 1999 Appl. Phys. Lett. 75 3327
[7] Yang H C, Li Y, Norton D P 2005 Appl. Phys. Lett. 86 172103
[8] Jing X L, Lou S Y, Kong D G, Li Y C, Du Z L 2006 Acta Phys.Sin. 55 4809 (in Chinese) [靳锡联、娄世云、孔德国、李蕴才、杜祖亮 2006 55 4809]
[9] Liu Q, Cheng X L, Yang X D, Fan Y H 2009 Acta Phys.Sin. 58 232 (in Chinese)[刘 强、程新路、杨向东、范勇恒 2009 58 232]
[10] Jian Z X, Ye Z Z, Gao G H, Lu Y F, Zhao B H, Zeng Y J, Zhu L P 2007 J. Semicond. 28 425 (in Chinese) [简中祥、叶志镇、高国华、卢洋藩、赵炳辉、曾昱嘉、朱丽萍 2007 半导体学报 28 425]
[11] Zhang X, Li X M, Chen T L, Zhang C Y, Yu W D 2005 Appl. Phys. Lett. 87 092101
[12] Cao J H 2009 M.S.Thesis (Taipei:Tsinghua University) (in Chinese) [曹钧涵 2009 硕士学位论文 (台北:清华大学)]
[13] Bhattacharya P, Das R R, Katiyar R S 2003 Appl. Phys. Lett. 83 2010
[14] Sheng X C 2002 Semiconductor Spectroscopy and Optical Properties (Beijing: Science Press ) pp1—94 (in Chinese) [沈学础 2002 半导体光谱和光学性质(北京:科学出版社) 第1—94页]
[15] Duan M Y, Xu M, Zhou H P, Shen Y B, Chen Q Y, Ding Y C, Zhu W J 2007 Acta Phys.Sin. 56 5359 (in Chinese) [段满益、徐 明、周海平、沈益斌、陈青云、丁迎春、祝文军 2007 56 5359]
[16] Freeouf J L 1973 Phys.Rev. B 7 3810
[17] Zhang F C, Deng Z H, Yan J F, Zhang Z Y 2006 Acta Opt.Sin. 26 1204 (in Chinese) [张富春、邓周虎、阎军锋、张志勇 2006 光学学报 26 1204]
[18] Wang Y X, Wang C L, Zhong W L 2004 Acta Phys.Sin. 53 214 (in Chinese) [王渊旭、王春雷、钟维烈 2004 53 214]
[19] Wang X Q, Yuan N Y, Fan L N, Li J H 2007 J. Jiangsu Polytechn. Univ. 19 1(in Chinese) [王秀琴、袁宁一、范利宁、李金华 2007 江苏工业学院学报 19 1]
[20] Zhao Y Z, Chen C L, Gao G M, Yang X G, Yuan X, Song Z M 2006 Acta Phys.Sin. 55 3132 (in Chinese) [赵跃智、陈长乐、高国棉、杨晓光、袁 孝、宋宙模 2006 55 3132]
[21] Lu J G, Ye Z Z, Zhu G F, Zeng Y J, Zhao B H, Zhu L P 2004 Appl. Phys. Lett. 85 3134
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