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Based on the density functional theory (DFT), using first-principles plane-wave ultrasoft pseudopotential method, the models for the unit cell of pure ZnO and Zn1-xTMxO (TM=Al, Ga, In) supercells at the same doping concentration were constructed, and the geometry optimization, total density of states, band structures for all models were carried out. The calculation results show that, In-doped ZnO has the best conductivity at the same doping concentration of 3.125 at% of (Al, Ga, In) high doped in ZnO, the calculation results agree with the experimental results.
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Keywords:
- (Al,Ga,In) high doped ZnO /
- conductivity /
- first-principles
[1] Bae S Y, Na C W, Kang J H, Park J 2005 J. Phys. Chem. B 109 2526
[2] Pei Z L, Sun C, Tan M H, Xiao J Q, Guan D H, Huang R F, Wen L S 2001 J. Appl. Phys. 90 3432
[3] Ning Z Y, Cheng S H, Ge S B, Chao Y, Gang Z Q, Zhang Y X, Liu Z G1997 Thin Solid Films. 307 50
[4] Li C, Furuta M, Matsuda T, Hiramatsu T, Furuta H, Hirao T 2009 Thin Solid Films. 517 3265
[5] Rao T P, Kumar M C S 2010 J. All. Compd 506 788
[6] Zhao J L, Sun X W, Ryu H, Moon Y B 2011 Opt. Mater. 33 768
[7] Lee J H, Park B O 2003 Thin. Solid. Films. 426 94
[8] Ye Z Z, Tang J F 1989 Appl. Opt. 28 2817
[9] Hou Q Y, Zhao C W, Li J J, Wang G 2011 Acta Phys. Sin. 60 047104 (in Chinese) [侯清玉, 赵春旺, 李继军, 王钢 2009 60 047104]
[10] Hou Q Y, Zhao C W, Jin Y J, Guan Y Q, Lin L, Li J J 2010 Acta Phys. Sin. 59 4156 (in Chinese) [侯清玉, 赵春旺, 金永军, 关玉琴, 林琳, 李继军 2010 59 4156]
[11] 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]
[12] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[13] Lu E k, Zhu B S, Luo J S 1998 Semiconductor Physics (Xian: Xian Jiaotong University Press) p73-74 (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73–74页]
[14] 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]
[15] 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]
[16] Huang K, Han R Q 2002 Solid State Physics (Beijing: Higher Education Press) p332 (in Chinese) [黄昆原著, 韩汝琦改编 2002 固体物理学 (北京: 高等教育出版社) 第331页]
[17] Bjöyn L, Christoph F, Jörg N 2010 Phys. Rev. B 81 224109
[18] Nunes P, Fortunato E, Tonello PFernandes F B, Vilarinho P, Martins R 2002 Vacuum 64 281
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[1] Bae S Y, Na C W, Kang J H, Park J 2005 J. Phys. Chem. B 109 2526
[2] Pei Z L, Sun C, Tan M H, Xiao J Q, Guan D H, Huang R F, Wen L S 2001 J. Appl. Phys. 90 3432
[3] Ning Z Y, Cheng S H, Ge S B, Chao Y, Gang Z Q, Zhang Y X, Liu Z G1997 Thin Solid Films. 307 50
[4] Li C, Furuta M, Matsuda T, Hiramatsu T, Furuta H, Hirao T 2009 Thin Solid Films. 517 3265
[5] Rao T P, Kumar M C S 2010 J. All. Compd 506 788
[6] Zhao J L, Sun X W, Ryu H, Moon Y B 2011 Opt. Mater. 33 768
[7] Lee J H, Park B O 2003 Thin. Solid. Films. 426 94
[8] Ye Z Z, Tang J F 1989 Appl. Opt. 28 2817
[9] Hou Q Y, Zhao C W, Li J J, Wang G 2011 Acta Phys. Sin. 60 047104 (in Chinese) [侯清玉, 赵春旺, 李继军, 王钢 2009 60 047104]
[10] Hou Q Y, Zhao C W, Jin Y J, Guan Y Q, Lin L, Li J J 2010 Acta Phys. Sin. 59 4156 (in Chinese) [侯清玉, 赵春旺, 金永军, 关玉琴, 林琳, 李继军 2010 59 4156]
[11] 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]
[12] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[13] Lu E k, Zhu B S, Luo J S 1998 Semiconductor Physics (Xian: Xian Jiaotong University Press) p73-74 (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73–74页]
[14] 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]
[15] 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]
[16] Huang K, Han R Q 2002 Solid State Physics (Beijing: Higher Education Press) p332 (in Chinese) [黄昆原著, 韩汝琦改编 2002 固体物理学 (北京: 高等教育出版社) 第331页]
[17] Bjöyn L, Christoph F, Jörg N 2010 Phys. Rev. B 81 224109
[18] Nunes P, Fortunato E, Tonello PFernandes F B, Vilarinho P, Martins R 2002 Vacuum 64 281
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