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The geometrical structures,band structures,density of states(DOS) and optical properties of undoped and doped rare earth elements(Y,La) in ZnO have been calculated from the first principles of plane wave ultra-soft pseudo-potential method based on density functional theory. After doping,the stability of structures are enhanced and the band gap becomes wider. When doped with Y(La), the Fermi energy of the system goes into the conduction band,the system shows metallicity and transforms into degenerate semiconductor. Furthermore, the change of optical properties after doping have been analyzed.
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Keywords:
- ZnO /
- doping /
- first-principles
[1] Yu P, Tang Z K, Wong G K L, Kawasaki M, Segawa Y 1996 23nd Int. Conf. On the physics of Semiconductor World Scientific, Singapore, July 22— 26, 1996, 2 p1453
[2] Bagnall D M, Chen Y F, Zhu Z, Yao T, Shen M Y, Goto T 1998 Appl. Phys. Lett. 73 1038
[3] Chang J F, Lin W C, Hon M H 2001 Appl. Surface Sci. 18 183
[4] Minami T, Sato H, Nanto H, Takata S 1985 Jpn.J.Appl.Phys. 24 781
[5] Tang W, Cameron D C 1994 Thin Solid Films. 83 238
[6] Bhushan S, Pandey A N, Balakrishna R K 1979 Journal of Luminescence 20 29
[7] Minami T, Yamamoto T, Miyata T 2000 Thin Solid Films 366 63
[8] Chen J T, Wang J, Zhang F, Zhang G A, Wu Z G, Yan P X 2008 Journal of Crystal Growth 310 3627
[9] Kaur R, Singh A V, Mehra R M 2004 Materials Science Poland 22 201
[10] Jin X L, Lou S Y, Kong D G, Li Y C, Du Z L 2006 Acta Phys. Sin. 55 4809(in Chinese) [靳锡联、娄世云、孔德国、李蕴才、杜祖亮 2006 物理学报 55 4809]
[11] Shen Y B, Zhou X, Xu M, Ding Y C, Duan M Y, Linghu R F, Zhu W J 2007 Acta Phys. Sin. 56 3440(in Chinese)[沈益斌、周 勋、徐 明、丁迎春、段满益、令狐荣锋、祝文军 2007 物理学报 56 3440]
[12] Ding Y C, Xiang A P, Xu M, Zhu W J 2007 Acta Phys. Sin. 56 5996(in Chinese) [丁迎春、向安平、徐明、祝文军 2007 物理学报 56 5996]
[13] Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908(in Chinese) [徐新发、邵晓红 2009 物理学报58 1908]
[14] Zhang C, Wang C L, Li J C, Yang K, Zhang Y F, Wu Q Z 2008 Materials Chemistry and Physics 107 215
[15] Sun J, Wang H T, He J L, TianY J 2005 Phys. Rev. B 71 125132
[16] Yang Y T, Wu J, Cai Y R, Ding R X, Song J X, Shi L C 2008 Acta Phys. Sin. (in Chinese) 57 7151[杨银堂、武 军、蔡玉荣、丁瑞雪、宋久旭、石立春 2008 物理学报 57 7151]
[17] Kohan A F, Ceder G, Morgan D 2000 Phys. Rev. B 61 15019
[18] Liu E K, Zhu B S, Luo J S 2008 Physics of semiconductor (Beijing:Publishing House of Electronics Industry) p93 (in Chinese)[刘恩科、朱秉升、罗晋生 2008 半导体物理学(第七版)(北京:电子工业出版社)第93页]
[19] Noll J L 1964 Physics of Semiconductors(New York: McGraw-Hill) p198
[20] Conwell E 1959 J. Phys. Chem. Solids 8 234
[21] Shockley W 1951 Bell System Technical Journal 30 990
[22] Yu Q J, Fu W Y, Yu C L, Yang H B, Wei R H, Sui Y M, Liu S K, Liu Z L, Li M H, Wang G R, Shao C L, Liu Y C, Zou G T 2007 J.Phys.D: Appl.Phys. 40 5592
[23] 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 物理学报 57 5828]
[24] Shen X C 1992 The Optical Properties of Semiconductor(Beijing:SciencePress)p24—148 (in Chinese)[沈学础 1992 半导体光学性质(北京:科学出版社)第24—148页]
[25] Lan W, Liu Y P, Zhang M, Wang B, Yan H, Wang Y Y 2007 Materials Letters 61 2262
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[1] Yu P, Tang Z K, Wong G K L, Kawasaki M, Segawa Y 1996 23nd Int. Conf. On the physics of Semiconductor World Scientific, Singapore, July 22— 26, 1996, 2 p1453
[2] Bagnall D M, Chen Y F, Zhu Z, Yao T, Shen M Y, Goto T 1998 Appl. Phys. Lett. 73 1038
[3] Chang J F, Lin W C, Hon M H 2001 Appl. Surface Sci. 18 183
[4] Minami T, Sato H, Nanto H, Takata S 1985 Jpn.J.Appl.Phys. 24 781
[5] Tang W, Cameron D C 1994 Thin Solid Films. 83 238
[6] Bhushan S, Pandey A N, Balakrishna R K 1979 Journal of Luminescence 20 29
[7] Minami T, Yamamoto T, Miyata T 2000 Thin Solid Films 366 63
[8] Chen J T, Wang J, Zhang F, Zhang G A, Wu Z G, Yan P X 2008 Journal of Crystal Growth 310 3627
[9] Kaur R, Singh A V, Mehra R M 2004 Materials Science Poland 22 201
[10] Jin X L, Lou S Y, Kong D G, Li Y C, Du Z L 2006 Acta Phys. Sin. 55 4809(in Chinese) [靳锡联、娄世云、孔德国、李蕴才、杜祖亮 2006 物理学报 55 4809]
[11] Shen Y B, Zhou X, Xu M, Ding Y C, Duan M Y, Linghu R F, Zhu W J 2007 Acta Phys. Sin. 56 3440(in Chinese)[沈益斌、周 勋、徐 明、丁迎春、段满益、令狐荣锋、祝文军 2007 物理学报 56 3440]
[12] Ding Y C, Xiang A P, Xu M, Zhu W J 2007 Acta Phys. Sin. 56 5996(in Chinese) [丁迎春、向安平、徐明、祝文军 2007 物理学报 56 5996]
[13] Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908(in Chinese) [徐新发、邵晓红 2009 物理学报58 1908]
[14] Zhang C, Wang C L, Li J C, Yang K, Zhang Y F, Wu Q Z 2008 Materials Chemistry and Physics 107 215
[15] Sun J, Wang H T, He J L, TianY J 2005 Phys. Rev. B 71 125132
[16] Yang Y T, Wu J, Cai Y R, Ding R X, Song J X, Shi L C 2008 Acta Phys. Sin. (in Chinese) 57 7151[杨银堂、武 军、蔡玉荣、丁瑞雪、宋久旭、石立春 2008 物理学报 57 7151]
[17] Kohan A F, Ceder G, Morgan D 2000 Phys. Rev. B 61 15019
[18] Liu E K, Zhu B S, Luo J S 2008 Physics of semiconductor (Beijing:Publishing House of Electronics Industry) p93 (in Chinese)[刘恩科、朱秉升、罗晋生 2008 半导体物理学(第七版)(北京:电子工业出版社)第93页]
[19] Noll J L 1964 Physics of Semiconductors(New York: McGraw-Hill) p198
[20] Conwell E 1959 J. Phys. Chem. Solids 8 234
[21] Shockley W 1951 Bell System Technical Journal 30 990
[22] Yu Q J, Fu W Y, Yu C L, Yang H B, Wei R H, Sui Y M, Liu S K, Liu Z L, Li M H, Wang G R, Shao C L, Liu Y C, Zou G T 2007 J.Phys.D: Appl.Phys. 40 5592
[23] 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 物理学报 57 5828]
[24] Shen X C 1992 The Optical Properties of Semiconductor(Beijing:SciencePress)p24—148 (in Chinese)[沈学础 1992 半导体光学性质(北京:科学出版社)第24—148页]
[25] Lan W, Liu Y P, Zhang M, Wang B, Yan H, Wang Y Y 2007 Materials Letters 61 2262
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