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According to the density functional theory, using first-principles plane-wave ultrasoft pseudopotential method, we set three different concentration Mn doped ZnO models, and perform the geomertry optimizations for the three modes. The total density of states, the band structures and the optical absorption are also calculated. The results show that in the case of non-spin state, the smaller the doping concentration of Mn is, the smaller the formation energy of ZnO is and the easier the Mn doping is, thus the stabler the crystal struetuer is; the Mn doping leads to the degenerations of the impurity energy band and the conduction band, and also to the optical absorption blue-shift. These calculation results accord with the experimental results. Moreover, the magnetism exists in the system under the situation of spin polarization, the absorption spectrum has a red-shift, which is consistent with the experimental result.
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Keywords:
- Mn high doped ZnO /
- electronic structure /
- absorption spectrum /
- first-principles
[1] Yu A, Qian J S, Pan H, Cui Y M, Xu M G, Tu L, Chai Q L, Zhou X F 2011 Sensor Actuat. B 158 9
[2] Razali R, Zak A K, Majid W H A, Darroudi M 2011 Ceram Int. 37 3657
[3] Vinodkumar R, Lethy K J, Beena D, Detty A P, Navas I, Nayar U V, Pillai V P M, Ganesan V, Reddy V R 2010 Sol. Energy Mater. Sol. Cells 94 68
[4] Karamdel J, Dee C F, Majlis B Y 2010 Appl. Surf. Sci. 256 6164
[5] Ye N, Chen C C 2012 Opt. Mater. 34 753
[6] Mera J, Doria J, Co'rdoba C, Paredes O, Go'mez A, Paucar C, Fuchs D, Mora'n O 2010 Physica B 405 3463
[7] Cheng X M, Chien C L 2003 J. Appl. Phys. 93 7876
[8] Yan X L, Hu D, Li H S, Li L X, Chong X Y, Wang Y D 2011 Physica B 406 3956
[9] Shinde V R, Gujar T P, Lokhande C D, Mane R S, Han S H 2006 Mater. Chem. Phys. 96 326
[10] Yun S Y, Cha G B, Kwon Y, Cho S, Hong S C 2004 J. Magn. Mater. 272-276 1563
[11] Mounkachi O, Benyoussef A, Kenz A E, Saidi E H, Hlil E K 2008 J. Magn. Mater. 320 2760
[12] Wang Q, Jena P 2004 Appl. Phys. Lett. 84 4170
[13] Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054 (in Chinese) [陈琨, 范广涵, 章勇 2009 物理学报 57 1054]
[14] Osuch K, Lombardi E B, Gebicki W 2006 Phys. Rev. B 73 75202
[15] 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
[16] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[17] Deng S H, Duan M Y, Xu M, He L 2011 Physica B 406 2314
[18] Schleife A, Fuchs F, Furthmüller J 2006 J. Phys. Rev. B 73 245212
[19] Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi (b) 243 2054
[20] 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
[21] Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107
[22] 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
[23] Hossain F M, Sheppard L, Nowotny J, Murch G E 2008 J. Phys. Chem. Sol. 69 182
[24] Xu H Y, Liu Y C, Xu C S, Liu Y X, Shao C L, Mu R 2006 J. Chem. Phys. 124 074707
[25] 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 物理学报 55 3132]
[26] Sharma P, Gupta A, Owens F J, Inoue A, Rao K V 2004 J. Magn. Magn. Mater. 282 115
[27] Kwang J K, Young R P 2003 J. Appl. Phys. 94 2
[28] Kim K J, Park Y R 2003 J. Appl. Phys. 94 867
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[1] Yu A, Qian J S, Pan H, Cui Y M, Xu M G, Tu L, Chai Q L, Zhou X F 2011 Sensor Actuat. B 158 9
[2] Razali R, Zak A K, Majid W H A, Darroudi M 2011 Ceram Int. 37 3657
[3] Vinodkumar R, Lethy K J, Beena D, Detty A P, Navas I, Nayar U V, Pillai V P M, Ganesan V, Reddy V R 2010 Sol. Energy Mater. Sol. Cells 94 68
[4] Karamdel J, Dee C F, Majlis B Y 2010 Appl. Surf. Sci. 256 6164
[5] Ye N, Chen C C 2012 Opt. Mater. 34 753
[6] Mera J, Doria J, Co'rdoba C, Paredes O, Go'mez A, Paucar C, Fuchs D, Mora'n O 2010 Physica B 405 3463
[7] Cheng X M, Chien C L 2003 J. Appl. Phys. 93 7876
[8] Yan X L, Hu D, Li H S, Li L X, Chong X Y, Wang Y D 2011 Physica B 406 3956
[9] Shinde V R, Gujar T P, Lokhande C D, Mane R S, Han S H 2006 Mater. Chem. Phys. 96 326
[10] Yun S Y, Cha G B, Kwon Y, Cho S, Hong S C 2004 J. Magn. Mater. 272-276 1563
[11] Mounkachi O, Benyoussef A, Kenz A E, Saidi E H, Hlil E K 2008 J. Magn. Mater. 320 2760
[12] Wang Q, Jena P 2004 Appl. Phys. Lett. 84 4170
[13] Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054 (in Chinese) [陈琨, 范广涵, 章勇 2009 物理学报 57 1054]
[14] Osuch K, Lombardi E B, Gebicki W 2006 Phys. Rev. B 73 75202
[15] 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
[16] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[17] Deng S H, Duan M Y, Xu M, He L 2011 Physica B 406 2314
[18] Schleife A, Fuchs F, Furthmüller J 2006 J. Phys. Rev. B 73 245212
[19] Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi (b) 243 2054
[20] 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
[21] Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107
[22] 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
[23] Hossain F M, Sheppard L, Nowotny J, Murch G E 2008 J. Phys. Chem. Sol. 69 182
[24] Xu H Y, Liu Y C, Xu C S, Liu Y X, Shao C L, Mu R 2006 J. Chem. Phys. 124 074707
[25] 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 物理学报 55 3132]
[26] Sharma P, Gupta A, Owens F J, Inoue A, Rao K V 2004 J. Magn. Magn. Mater. 282 115
[27] Kwang J K, Young R P 2003 J. Appl. Phys. 94 2
[28] Kim K J, Park Y R 2003 J. Appl. Phys. 94 867
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