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In this paper, the electronic structure and the optical properties of ZnO doped with Ta are calculated by the first-principles method based on the density function theory. The calculation results show that fermi energy levels enter into the conduction band after Ta-doped. With the increase of Ta concentration, the bandgap of ZnO is reduced and dielectric function imaginary part, absorption coefficient, the refractive index, and reflectivity are all changed significantly. The imaginary part of dielectric function and the reflectivity shift toward the higher-energy region. The absorption edge shifts to ward the red. The relationship between electronic structure and optical properties is pointed out in theory.
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Keywords:
- first-principles /
- electronic structure /
- optical property /
- band structure
[1] Wang J W, Bian J M, Sun J C, Liang H W, Zhao J Z, Du G T 2008 Acta Phys. Sin. 57 5212 (in Chinese) [王经纬, 边继明, 孙景昌, 梁红伟, 赵涧泽, 杜国同 2008 物理学报 57 5212]
[2] Zhao H, Li W, Liu G B, Xiong W, Wang W, Guo F S 2007 Materials Review. 21 105 (in Chinese) [赵铧, 李韦, 刘高斌, 熊稳, 王伟, 郭富胜 2007 材料导报 21 105]
[3] Shan J, Tan T Y, Cui C Y, Jiang X, Chen J J 2008 Laser and Optoelectronics Progress 45 40 (in Chinese) [单晶, 谭天亚, 崔春阳, 江雪, 陈俊杰 2008 激光与光电子学进展 45 40]
[4] Tang W, Cameron D C 1994 Thin solid film. 238 83
[5] Masashi Ohyama, Hiromitsu Kozuka, Toshinobu Yoko 1988 J. Am. Ceram. Soc. 81 1622
[6] Zhang A M 2010 Journal of Chongqing University of Science and Technology (Natural Sciences Edition) 12 119 (in Chinese) [张爱民 2010 重庆科技学院学报 (自然科学版) 12 119]
[7] Silva R F, Zaniquelli M E D 1999 Jounral of Non-crystalline Soliders. 247 248
[8] Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yun J N 2009 Acta Optical Sinica. 29 1025 (in Chinese) [张富春, 张志勇, 张威虎, 阎军峰, 贠江妮 2009 光学学报 29 1025]
[9] Tang X, Lv H F, Ma C Y, Zhao J I, Zhang Q Y 2008 Acta Phys. Sin. 57 1066 (in Chinese) [唐鑫, 吕海峰, 马春雨, 赵纪军, 张庆瑜 2008 物理学报 57 1066]
[10] Shen Y B, Zhou X, Xu M, Ding Y C, Duan M Y, Linghu R F, Zhu W J 2008 Acta Phys. Sin. 56 3441 (in Chinese) [沈益斌, 周勋, 徐明, 丁迎春, 段满益, 令狐荣锋, 祝文军 2008 物理学报 56 3441]
[11] 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 物理学报 60 017101]
[12] Lv J M, Fan G F, Cao J X, Liu J, Fan G Y 2010 Materials Review. 24 352 (in Chinese) [吕剑明, 范冠锋, 曹建新, 刘佳, 范冠英 2010 材料导报 24 352]
[13] Chen J J, Cao L, Song X P, Sun Z Q 2010 Journal of Anhui University (Natural Science Edition) 34 59 (in Chinese) [陈进军, 曹铃, 宋学萍, 孙兆奇 2010 安徽大学学报(自然科学版) 34 59]
[14] Ding Z H, Xiong Y Y, Zhang L B, Xiong J W, Hou X H 2009 Materials Review. 23 79 (in Chinese) [丁增辉, 熊予莹, 张蜡宝, 熊建文, 侯贤华 2009 材料导报 23 79]
[15] Xiong Z H, Sun Z H, Li D M, Wan Q X, Liu G D 2008 Acta Photonica Sinica. 37 19 (in Chinese) [熊志华, 孙振辉, 李冬梅, 万齐欣, 刘国栋 2008 光子学报 37 19 ]
[16] Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong Ch J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益, 徐明, 周海平, 陈青云, 胡志刚, 董成军 2008 物理学报 57 6520]
[17] Ying X J, Zhang X D, Hao Z W 2007 Jouranl Of Synthetic Crystals 36 784 (in Chinese) [应杏娟, 张兴德, 郝志武 2007 人工晶体学报 36 784]
[18] Feng X Y, Wang P J, Zhang C W, Lu Y, Jiang L, Zhang G L 2011 Jouranl Of Synthetic Crystals 40 517 (in Chinese) [冯现徉, 王培吉, 张昌文, 逯瑶, 蒋雷, 张国莲 2011 人工晶体学报 40 517]
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[1] Wang J W, Bian J M, Sun J C, Liang H W, Zhao J Z, Du G T 2008 Acta Phys. Sin. 57 5212 (in Chinese) [王经纬, 边继明, 孙景昌, 梁红伟, 赵涧泽, 杜国同 2008 物理学报 57 5212]
[2] Zhao H, Li W, Liu G B, Xiong W, Wang W, Guo F S 2007 Materials Review. 21 105 (in Chinese) [赵铧, 李韦, 刘高斌, 熊稳, 王伟, 郭富胜 2007 材料导报 21 105]
[3] Shan J, Tan T Y, Cui C Y, Jiang X, Chen J J 2008 Laser and Optoelectronics Progress 45 40 (in Chinese) [单晶, 谭天亚, 崔春阳, 江雪, 陈俊杰 2008 激光与光电子学进展 45 40]
[4] Tang W, Cameron D C 1994 Thin solid film. 238 83
[5] Masashi Ohyama, Hiromitsu Kozuka, Toshinobu Yoko 1988 J. Am. Ceram. Soc. 81 1622
[6] Zhang A M 2010 Journal of Chongqing University of Science and Technology (Natural Sciences Edition) 12 119 (in Chinese) [张爱民 2010 重庆科技学院学报 (自然科学版) 12 119]
[7] Silva R F, Zaniquelli M E D 1999 Jounral of Non-crystalline Soliders. 247 248
[8] Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yun J N 2009 Acta Optical Sinica. 29 1025 (in Chinese) [张富春, 张志勇, 张威虎, 阎军峰, 贠江妮 2009 光学学报 29 1025]
[9] Tang X, Lv H F, Ma C Y, Zhao J I, Zhang Q Y 2008 Acta Phys. Sin. 57 1066 (in Chinese) [唐鑫, 吕海峰, 马春雨, 赵纪军, 张庆瑜 2008 物理学报 57 1066]
[10] Shen Y B, Zhou X, Xu M, Ding Y C, Duan M Y, Linghu R F, Zhu W J 2008 Acta Phys. Sin. 56 3441 (in Chinese) [沈益斌, 周勋, 徐明, 丁迎春, 段满益, 令狐荣锋, 祝文军 2008 物理学报 56 3441]
[11] 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 物理学报 60 017101]
[12] Lv J M, Fan G F, Cao J X, Liu J, Fan G Y 2010 Materials Review. 24 352 (in Chinese) [吕剑明, 范冠锋, 曹建新, 刘佳, 范冠英 2010 材料导报 24 352]
[13] Chen J J, Cao L, Song X P, Sun Z Q 2010 Journal of Anhui University (Natural Science Edition) 34 59 (in Chinese) [陈进军, 曹铃, 宋学萍, 孙兆奇 2010 安徽大学学报(自然科学版) 34 59]
[14] Ding Z H, Xiong Y Y, Zhang L B, Xiong J W, Hou X H 2009 Materials Review. 23 79 (in Chinese) [丁增辉, 熊予莹, 张蜡宝, 熊建文, 侯贤华 2009 材料导报 23 79]
[15] Xiong Z H, Sun Z H, Li D M, Wan Q X, Liu G D 2008 Acta Photonica Sinica. 37 19 (in Chinese) [熊志华, 孙振辉, 李冬梅, 万齐欣, 刘国栋 2008 光子学报 37 19 ]
[16] Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong Ch J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益, 徐明, 周海平, 陈青云, 胡志刚, 董成军 2008 物理学报 57 6520]
[17] Ying X J, Zhang X D, Hao Z W 2007 Jouranl Of Synthetic Crystals 36 784 (in Chinese) [应杏娟, 张兴德, 郝志武 2007 人工晶体学报 36 784]
[18] Feng X Y, Wang P J, Zhang C W, Lu Y, Jiang L, Zhang G L 2011 Jouranl Of Synthetic Crystals 40 517 (in Chinese) [冯现徉, 王培吉, 张昌文, 逯瑶, 蒋雷, 张国莲 2011 人工晶体学报 40 517]
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