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We optimize the geometric structure and calculate total densities of states, band structures, the relative number of electrons and mobility ratios of electrons of ZnO mode established at different concentrations of Al, in the condition of high concentration of Al heavily doped ZnO semiconductor at low temperature, by adopting the ab-initio study of plane wave ultra-soft pseudo potential technique based on the density function theory (DFT). It is found that the relative number of electrons increases, but the mobility ratio of electrons of ZnO decreases, with the concentration of Al increasing. On the contrary, the lower the Al doping concentration, the stronger the conductivity of ZnOis. The conductivity is compared. We can draw a conclusion that the conductivity of ZnO semiconductor decreases with Al doping concentration increasing. The calculation results are consistent with the change trend of experiments with Al concentrations exceeding o.z, i.e., x≥0.02.
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Keywords:
- Al heavily doped in ZnO /
- conductivity /
- concentration /
- first principle
[1] Bae S Y, Na C W, Kang J H, Park J 2005 J. Phys. Chem. B 109 2526
[2] Zhang J K, Deng S H, Jin H, Liu R L 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎、邓胜华、金 慧、刘悦林 2007 56 5371]
[3] 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]
[4] Huang Y H, Zhang Y, Gu Y S, Bai X D, Qi J J, Liao Q L, Liu J 2007 J. Phys. Chem. C 111 9039
[5] Li C, Furuta M, Matsuda T, Hiramatsu T, Furuta H, Hirao T 2009 Thin Solid Films 517 3265
[6] Yamamoto T 2002 Thin Solid Films 420-421 100
[7] Huang X H, Li G H, Duan L, Li L, Dou X C, Zhang L D 2009 Scripta Materialia 60 984
[8] Wang X, Hu P, Li Y F, Yu L J 2007 J. Phys. Chem. C 111 6706
[9] Shan F K, Yu Y S 2003 Thin Solid Films 435 174
[10] Kim Y, Kang S 2009 Materials Letters 63 1065
[11] Lu J G, Fujita S 2007 Journal of Applied Physics 101 083705
[12] Kim H, Gilmore C M, Horwitz J S, Piqué A, Murata H, Kushto G P, Schlaf R, Kafafi Z H, Chrisey D B 2000 Appl. Phys. Lett. 76 259
[13] Park K C, Ma D Y, Kim K H 1997 Thin Solid Films 305 201
[14] Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y H 2009 Acta Phys. Sin. 58 8002 (in Chinese) [黄云霞、曹全喜、李智敏、李桂芳、王毓鹏、卫云鸽 2009 58 8002]
[15] Zhang F C, Deng Z H, Yan J F, Yun J N 2005 Electronic Components & Materlals 24 4 (in Chinese) [张富春、邓周虎、阎军锋、允江妮、张志勇 2005 电子元件与材料 24 4]
[16] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[17] Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescu V S 2004 J. Mat. Sci. 39 675
[18] Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳、曹全喜、李建涛 2008 57 5828]
[19] Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi'an: Xi an Jiao tong University Press) p98, 123 (in Chinese) [刘恩科、朱秉升、罗晋生 1998 半导体物理(西安:西安交通大学出版社)第98,123页]
[20] Nunes P, Fortunato E, Tonello P, Fernandes F B, Vilarinho P, Martins R 2002 Vacuum 64 281
[21] Lee K E, Wang M S, Kim E J, Hahn S H 2009 Current Applied Physics 9 683
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[1] Bae S Y, Na C W, Kang J H, Park J 2005 J. Phys. Chem. B 109 2526
[2] Zhang J K, Deng S H, Jin H, Liu R L 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎、邓胜华、金 慧、刘悦林 2007 56 5371]
[3] 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]
[4] Huang Y H, Zhang Y, Gu Y S, Bai X D, Qi J J, Liao Q L, Liu J 2007 J. Phys. Chem. C 111 9039
[5] Li C, Furuta M, Matsuda T, Hiramatsu T, Furuta H, Hirao T 2009 Thin Solid Films 517 3265
[6] Yamamoto T 2002 Thin Solid Films 420-421 100
[7] Huang X H, Li G H, Duan L, Li L, Dou X C, Zhang L D 2009 Scripta Materialia 60 984
[8] Wang X, Hu P, Li Y F, Yu L J 2007 J. Phys. Chem. C 111 6706
[9] Shan F K, Yu Y S 2003 Thin Solid Films 435 174
[10] Kim Y, Kang S 2009 Materials Letters 63 1065
[11] Lu J G, Fujita S 2007 Journal of Applied Physics 101 083705
[12] Kim H, Gilmore C M, Horwitz J S, Piqué A, Murata H, Kushto G P, Schlaf R, Kafafi Z H, Chrisey D B 2000 Appl. Phys. Lett. 76 259
[13] Park K C, Ma D Y, Kim K H 1997 Thin Solid Films 305 201
[14] Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y H 2009 Acta Phys. Sin. 58 8002 (in Chinese) [黄云霞、曹全喜、李智敏、李桂芳、王毓鹏、卫云鸽 2009 58 8002]
[15] Zhang F C, Deng Z H, Yan J F, Yun J N 2005 Electronic Components & Materlals 24 4 (in Chinese) [张富春、邓周虎、阎军锋、允江妮、张志勇 2005 电子元件与材料 24 4]
[16] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[17] Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescu V S 2004 J. Mat. Sci. 39 675
[18] Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳、曹全喜、李建涛 2008 57 5828]
[19] Liu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi'an: Xi an Jiao tong University Press) p98, 123 (in Chinese) [刘恩科、朱秉升、罗晋生 1998 半导体物理(西安:西安交通大学出版社)第98,123页]
[20] Nunes P, Fortunato E, Tonello P, Fernandes F B, Vilarinho P, Martins R 2002 Vacuum 64 281
[21] Lee K E, Wang M S, Kim E J, Hahn S H 2009 Current Applied Physics 9 683
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