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The geometrical structures of Ag-doped ZnS, that with Zn vacancies and pure zinc blend were optimized by means of plane wave pseudo-potential method (PWP) with generalized gradient approximation (GGA). The electronic structure and optical properties of the three systems were calculated and the reason why p type ZnS is difficult to form was given theoretically. Equilibrium lattice constant, band structure, electronic structures and optical properties were discussed in detail. The results reveal that,in Ag-doped ZnS and Zn vacancy systems, due to the introduction of the defect level, the band gap is reduced and electronic transition in the visible region is obviously enhanced.
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Keywords:
- ZnS /
- impurities /
- electronic structures /
- optical properties
[1] Bevilacqua G, Martinell L, Vogel E E 2002 Phys.Rev.B 66 155338
[2] Fazzio M, Caldas J, Zunger A 1984 Phys.Rev. B 30 3430
[3] Biernacki S W, Roussos G, Schulz H J 1988 J.Phys. C: Solid State Phys. 21 5615
[4] Guozhen Shen,Yoshio Bando, Dmitri Golberg 2006 Appl. Phys. Lett. 88 123107
[5] Prevenslik T V 2000 J.Lumin 87 1210
[6] Calandra P, Goffredi M, Liveri V T 1999 Collids Surf. A 160 9
[7] Ding S F, Fan G H, Li S T, Xiao B 2007 Acta Phys.Sin. 56 4062 (in Chinese) [丁少锋、范广涵、 李述体、肖 冰 2007 物理学报 56 4062]
[8] 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]
[9] Chen K, Fan G H, Zhang Y 2008 Acta Phys.Sin. 57 1054(in Chinese) [陈 琨、范广涵、章 勇 2008 物理学报 57 1054]
[10] Hu Z G, Duan M Y, Xu M, Zhou X, Ch Q Y, Dong C J, Linhu R F 2009 Acta Phys.Sin. 58 1166(in Chinese) [胡志刚、段满益、徐 明、周 勋、陈青云、董成军、令狐荣锋 2009 物理学报 58 1166]
[11] 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 物理学报 59 4156]
[12] Hu Y J, Cui L, Zhao J, Teng Y Y, Zeng X H, Tan M Q 2007 Acta Phys. Sin. 56 4079(in Chinese) [胡永金、崔 磊、赵 江、滕玉永、曾祥华、谭明秋 2007 物理学报 56 4079]
[13] Oleg Z, Angel R, Blasé X, Marvin L C, Steven G Louie 1994 Phys.Rev. B 50 10780
[14] He K H, Yu F, Ji G F, Yan Q L, Zhen S K 2006 Chinese Joural of High Pressure Physics 20 56 (in Chinese)[何开华、余 飞、姬广富、颜其礼、郑澍奎 2006 高压物理学报20 56]
[15] Perdew J P 1983 Phys.Rev.Lett. 51 1884
[16] 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. Condens Matter 14 2717
[17] Hsu N J, Wang C H 2004 Journal of China Institute of Technology 31 121
[18] 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 物理学报 58 4137]
[19] 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、令狐容锋、祝文军 2007 物理学报 56 3440]
[20] Huang K, Han R Y 1988 Solid-State Physics (Beijing: Hep. Press) p438 [黄 昆 1988 固体物理学 (北京:高等教育出版社)第438页]
[21] ShenX C1992The Spectrum and Optical Property of Semiconductor (Beijing:Science Press) p76 [沈学础 1992 半导体光谱和光学性质(北京:科学出版社)第76页]
[22] Feng J,Xiao B ,Chen J C 2007 Acta Phys.Sin. 56 5990 (in Chinese) [冯 晶、肖 冰、陈敬超 2007 物理学报 56 5990]
[23] Guo J Y, Zhong G, He K H, Chen J Z 2008 Acta Phys.Sin. 57 3740(in Chinese) [郭建云、郑 广、何开华、陈敬中2008 物理学报 57 3740]
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[1] Bevilacqua G, Martinell L, Vogel E E 2002 Phys.Rev.B 66 155338
[2] Fazzio M, Caldas J, Zunger A 1984 Phys.Rev. B 30 3430
[3] Biernacki S W, Roussos G, Schulz H J 1988 J.Phys. C: Solid State Phys. 21 5615
[4] Guozhen Shen,Yoshio Bando, Dmitri Golberg 2006 Appl. Phys. Lett. 88 123107
[5] Prevenslik T V 2000 J.Lumin 87 1210
[6] Calandra P, Goffredi M, Liveri V T 1999 Collids Surf. A 160 9
[7] Ding S F, Fan G H, Li S T, Xiao B 2007 Acta Phys.Sin. 56 4062 (in Chinese) [丁少锋、范广涵、 李述体、肖 冰 2007 物理学报 56 4062]
[8] 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]
[9] Chen K, Fan G H, Zhang Y 2008 Acta Phys.Sin. 57 1054(in Chinese) [陈 琨、范广涵、章 勇 2008 物理学报 57 1054]
[10] Hu Z G, Duan M Y, Xu M, Zhou X, Ch Q Y, Dong C J, Linhu R F 2009 Acta Phys.Sin. 58 1166(in Chinese) [胡志刚、段满益、徐 明、周 勋、陈青云、董成军、令狐荣锋 2009 物理学报 58 1166]
[11] 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 物理学报 59 4156]
[12] Hu Y J, Cui L, Zhao J, Teng Y Y, Zeng X H, Tan M Q 2007 Acta Phys. Sin. 56 4079(in Chinese) [胡永金、崔 磊、赵 江、滕玉永、曾祥华、谭明秋 2007 物理学报 56 4079]
[13] Oleg Z, Angel R, Blasé X, Marvin L C, Steven G Louie 1994 Phys.Rev. B 50 10780
[14] He K H, Yu F, Ji G F, Yan Q L, Zhen S K 2006 Chinese Joural of High Pressure Physics 20 56 (in Chinese)[何开华、余 飞、姬广富、颜其礼、郑澍奎 2006 高压物理学报20 56]
[15] Perdew J P 1983 Phys.Rev.Lett. 51 1884
[16] 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. Condens Matter 14 2717
[17] Hsu N J, Wang C H 2004 Journal of China Institute of Technology 31 121
[18] 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 物理学报 58 4137]
[19] 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、令狐容锋、祝文军 2007 物理学报 56 3440]
[20] Huang K, Han R Y 1988 Solid-State Physics (Beijing: Hep. Press) p438 [黄 昆 1988 固体物理学 (北京:高等教育出版社)第438页]
[21] ShenX C1992The Spectrum and Optical Property of Semiconductor (Beijing:Science Press) p76 [沈学础 1992 半导体光谱和光学性质(北京:科学出版社)第76页]
[22] Feng J,Xiao B ,Chen J C 2007 Acta Phys.Sin. 56 5990 (in Chinese) [冯 晶、肖 冰、陈敬超 2007 物理学报 56 5990]
[23] Guo J Y, Zhong G, He K H, Chen J Z 2008 Acta Phys.Sin. 57 3740(in Chinese) [郭建云、郑 广、何开华、陈敬中2008 物理学报 57 3740]
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