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According to the density functional theory, using first-principles plane-wave ultrasoft pseudopotential method, we set two different kinds of Zn1-xAlxO supercell models of substituting Zn atom with Al atom and optimige the geomertries for the two models. The total density of states and the band structures are also calculated. The results show that in a range of high doping concentration, when the doping concentration of Al atoms increases, the band gap will be decrease, blue shift will decrease, which accords with the experimental results.
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Keywords:
- Al high doped ZnO /
- electronic structure /
- absorption spectrum /
- first-principles
[1] Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447
[2] Wiff J P, Kinemuchi Y, Kaga H, Ito C, Watari K 2009 J. Eur. Ceram. Soc. 29 1413
[3] Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y G 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 物理学报 58 8002]
[4] Lu J G, Fujita S, Kawaharamura T, Nishinaka H, Kamada Y, Ohshima T, Ye Z Z, Zeng Y J, Zhang Y Z, Zhu L P, He H P, Zhao B H 2007 J. Appl. Phys. 101 083705
[5] Kumar M, Mehra R M, Choi S Y 2009 Curr. Appl. Phys. 9 737
[6] Lee K E, Wang M S, Kim E J, Hahn S H 2009 Curr. Appl. Phys. 9 683
[7] Shan F K, Yu Y S 2003 Thin Solid Films 435 174
[8] Zhang J K, Deng S H, Jin H 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧 2007 物理学报 56 5371]
[9] 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]
[10] Ge Q H, Deng H, Chen H, Xu Z Q 2006 J. Univ. Electron. Sci. Technol. China 35 253 (in Chinese) [葛启函,邓 宏,陈 航,徐自强 2006 电子科技大学学报 35 253]
[11] Xu Z Q 2006 M.S. Dissertation (Chengdu: University of Electronic Science and Technology of China) pp35-37 (in Chinese) [徐自强 2006 硕士学位论文 (成都: 电子科技大学) 第35-37页]
[12] Nunes P, Fortunato E, Tonello P, Fernandes F Vilarinho B P, Martins R 2002 Vacuum 64 281
[13] Ding J J, Ma S Y, Chen H X, Shi X F, Zhou T T, Mao L M 2009 Physica B 404 2439
[14] 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
[15] Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescuv V S 2004 J. Mat. Sci. 39 675
[16] Schleife A, Fuchs F, Furthmüller J 2006 Phys. Rev. B 73 245212
[17] Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi B 243 2054
[18] Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107
[19] Gu X Q, Zhu L P, Ye Z Z, Ma Q B, He H P, Zhang Y Z, Zhao B H 2008 Sol. Energy Mater. Sol. Cells 92 343
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[1] Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447
[2] Wiff J P, Kinemuchi Y, Kaga H, Ito C, Watari K 2009 J. Eur. Ceram. Soc. 29 1413
[3] Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y G 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 物理学报 58 8002]
[4] Lu J G, Fujita S, Kawaharamura T, Nishinaka H, Kamada Y, Ohshima T, Ye Z Z, Zeng Y J, Zhang Y Z, Zhu L P, He H P, Zhao B H 2007 J. Appl. Phys. 101 083705
[5] Kumar M, Mehra R M, Choi S Y 2009 Curr. Appl. Phys. 9 737
[6] Lee K E, Wang M S, Kim E J, Hahn S H 2009 Curr. Appl. Phys. 9 683
[7] Shan F K, Yu Y S 2003 Thin Solid Films 435 174
[8] Zhang J K, Deng S H, Jin H 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧 2007 物理学报 56 5371]
[9] 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]
[10] Ge Q H, Deng H, Chen H, Xu Z Q 2006 J. Univ. Electron. Sci. Technol. China 35 253 (in Chinese) [葛启函,邓 宏,陈 航,徐自强 2006 电子科技大学学报 35 253]
[11] Xu Z Q 2006 M.S. Dissertation (Chengdu: University of Electronic Science and Technology of China) pp35-37 (in Chinese) [徐自强 2006 硕士学位论文 (成都: 电子科技大学) 第35-37页]
[12] Nunes P, Fortunato E, Tonello P, Fernandes F Vilarinho B P, Martins R 2002 Vacuum 64 281
[13] Ding J J, Ma S Y, Chen H X, Shi X F, Zhou T T, Mao L M 2009 Physica B 404 2439
[14] 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
[15] Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescuv V S 2004 J. Mat. Sci. 39 675
[16] Schleife A, Fuchs F, Furthmüller J 2006 Phys. Rev. B 73 245212
[17] Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi B 243 2054
[18] Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107
[19] Gu X Q, Zhu L P, Ye Z Z, Ma Q B, He H P, Zhang Y Z, Zhao B H 2008 Sol. Energy Mater. Sol. Cells 92 343
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