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The geometry structure, electronic structure and optical properties of zinc bende CdS:M (M = Ag,Zn) were studied systemically using density functional theory based on first-principles ultrasoft pseudopotential method and GGA.The relationship between the distribution of the electronic states and their structures has been analyzed. The dielectric function and the complex refractive index function on doping CdS system have been obtained. The calculation results showed that the hole concentration of Ag-doped CdS is increased, enhanced the conductivity of the material. But the carrier concentration of Al-doped CdS was not changed; the optical band gap were narrowed for Ag-doping, Zn-doping CdS. The mechanism of luminescence has been explained in terms of an analysis of the dielectric function and the complex refractive index function.
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Keywords:
- density functional theory /
- Ag and Zn doping CdS /
- electronic structure /
- optical properties
[1] Shen J, Ma G H, Zhang Z J, Hua Z Y, Tang S H 2005 Acta Opt. Sin. 25 8 (in Chinese) [沈杰,马国宏,章状健,华中一,唐星海 2005 光学学报 25 8]
[2] Sahay P P, Nath R K,Tewari S 2007 Cryst. Res. Technol. 42 275
[3] Rohlfing M, Krüger P, Pollmann J 1995 Phys. Rev. Lett. 75 3489
[4] Chang K J, Froyen S, Cohen M L 1983 Phys. Rev. B 28 4736
[5] Vogel D, Kruger P, Pollmann J 1996 Phys. Rev. B 54 5495
[6] Lew Y V L C, Willatzen M, Cardona M, Christensen N E 1996 Phys. Rev. B 53 10703
[7] Kazume N, Takuya S, Yuta M, Mamoru B, Masayuki H 2006 Phys. Rev. B 74 035210
[8] Xu R H, Wang Y X, Jia G Q, Xu W B, Yin D Z 2007 Chem. J. Chin. Univ. 2 217 (in Chinese) [许荣辉,汪勇先,贾广强,徐万帮,尹端沚 2007 高等学校化学学报 2 217]
[9] Xiong Z H, Rao J P, Jiang F Y 2007 Acta Opt. Sin. 27 12 (in Chinese) [熊志华,饶建平,江风益 2007 光学学报 27 12]
[10] Desnica-Frankovi′c I D, Desnica U V, Stötzler A, Deicher M 1999 Physica B 273 887
[11] Desnica U V, Desnica-Frankovi′c I D, Magerle R, Deicher M 1999 Physica B 273 907
[12] Dang S H, Li C X, Han P D 2009 Acta Phys. Sin. 58 4137 (in Chinese) [党随虎,李春霞,韩培德 2009 58 4137]
[13] Li C X, Dang S H, Han P D 2010 Acta Opt. Sin. 30 5 (in Chinese) [李春霞,党随虎,韩培德 2010 光学学报 30 5]
[14] Rodic D, Spasojevic V, Bajorek A, Oennerud P 1996 J. Magn. Magn. Mater. 152 159
[15] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Cond. Matt. 14 2717
[16] Yamamoto T, Katayama-Yoshida H 2001 Physica B 302 155
[17] Hendrik J, Monkhorst, James D Pack 1976 Phys. Rev. B 13 5188
[18] Rodic D, Spasojevic V, Bajorek A, Oennerud P 1996 J. Magn. Magn. Mater. 152 159
[19] Lu D, Jiang P, Xu Z Z 2003 Solid-State Physics (Shanghai: Shanghai Publishing House of Science and Technology)pp172–186 (in Chinese) [陆栋,蒋平,徐至中 2003 固体物理学 (上海:上海科学技术出版社)第172-186页]
[20] Deligoz E, Colakoglu K, Ciftci Y 2005 Physica B 373 124
[21] Pardo-Yissar V, Katz E, Wasserman J, Willner I 2003 J. Am. Chem. Soc. 125 622
[22] Wu Y X, Hu Z X, Gu S L, Qu L C, Li T, Zhang H 2010 Acta Phys. Sin. 60 017101 (in Chinese) [吴玉喜,胡智向,顾书林,渠立成,李腾,张昊 2011 60 017101]
[23] Gu M, Lin L, Liu B 2010 Acta Phys. Sin. 59 2836 (in Chinese) [顾牡,林玲,刘波 2010 59 2836]
[24] Burstein E 1954 Phys. Rev. 93 632
[25] Huang M Z, Ching W Y 1993 Phys. Rev. B 47 9449
[26] Teaching and Research Office of Institute of Geology Crystal Minerals in Beijing, 1996 Mineralogy (Beijing: China Industry Press) p25 (in Chinese) [北京地质学院结晶矿物教研室 1966 矿物学 (北京:中国工业出版社) 第25页]
[27] Wills A S 2001 Can. J. Phys. 79 1501
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[1] Shen J, Ma G H, Zhang Z J, Hua Z Y, Tang S H 2005 Acta Opt. Sin. 25 8 (in Chinese) [沈杰,马国宏,章状健,华中一,唐星海 2005 光学学报 25 8]
[2] Sahay P P, Nath R K,Tewari S 2007 Cryst. Res. Technol. 42 275
[3] Rohlfing M, Krüger P, Pollmann J 1995 Phys. Rev. Lett. 75 3489
[4] Chang K J, Froyen S, Cohen M L 1983 Phys. Rev. B 28 4736
[5] Vogel D, Kruger P, Pollmann J 1996 Phys. Rev. B 54 5495
[6] Lew Y V L C, Willatzen M, Cardona M, Christensen N E 1996 Phys. Rev. B 53 10703
[7] Kazume N, Takuya S, Yuta M, Mamoru B, Masayuki H 2006 Phys. Rev. B 74 035210
[8] Xu R H, Wang Y X, Jia G Q, Xu W B, Yin D Z 2007 Chem. J. Chin. Univ. 2 217 (in Chinese) [许荣辉,汪勇先,贾广强,徐万帮,尹端沚 2007 高等学校化学学报 2 217]
[9] Xiong Z H, Rao J P, Jiang F Y 2007 Acta Opt. Sin. 27 12 (in Chinese) [熊志华,饶建平,江风益 2007 光学学报 27 12]
[10] Desnica-Frankovi′c I D, Desnica U V, Stötzler A, Deicher M 1999 Physica B 273 887
[11] Desnica U V, Desnica-Frankovi′c I D, Magerle R, Deicher M 1999 Physica B 273 907
[12] Dang S H, Li C X, Han P D 2009 Acta Phys. Sin. 58 4137 (in Chinese) [党随虎,李春霞,韩培德 2009 58 4137]
[13] Li C X, Dang S H, Han P D 2010 Acta Opt. Sin. 30 5 (in Chinese) [李春霞,党随虎,韩培德 2010 光学学报 30 5]
[14] Rodic D, Spasojevic V, Bajorek A, Oennerud P 1996 J. Magn. Magn. Mater. 152 159
[15] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Cond. Matt. 14 2717
[16] Yamamoto T, Katayama-Yoshida H 2001 Physica B 302 155
[17] Hendrik J, Monkhorst, James D Pack 1976 Phys. Rev. B 13 5188
[18] Rodic D, Spasojevic V, Bajorek A, Oennerud P 1996 J. Magn. Magn. Mater. 152 159
[19] Lu D, Jiang P, Xu Z Z 2003 Solid-State Physics (Shanghai: Shanghai Publishing House of Science and Technology)pp172–186 (in Chinese) [陆栋,蒋平,徐至中 2003 固体物理学 (上海:上海科学技术出版社)第172-186页]
[20] Deligoz E, Colakoglu K, Ciftci Y 2005 Physica B 373 124
[21] Pardo-Yissar V, Katz E, Wasserman J, Willner I 2003 J. Am. Chem. Soc. 125 622
[22] Wu Y X, Hu Z X, Gu S L, Qu L C, Li T, Zhang H 2010 Acta Phys. Sin. 60 017101 (in Chinese) [吴玉喜,胡智向,顾书林,渠立成,李腾,张昊 2011 60 017101]
[23] Gu M, Lin L, Liu B 2010 Acta Phys. Sin. 59 2836 (in Chinese) [顾牡,林玲,刘波 2010 59 2836]
[24] Burstein E 1954 Phys. Rev. 93 632
[25] Huang M Z, Ching W Y 1993 Phys. Rev. B 47 9449
[26] Teaching and Research Office of Institute of Geology Crystal Minerals in Beijing, 1996 Mineralogy (Beijing: China Industry Press) p25 (in Chinese) [北京地质学院结晶矿物教研室 1966 矿物学 (北京:中国工业出版社) 第25页]
[27] Wills A S 2001 Can. J. Phys. 79 1501
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