Ag, Zn掺杂对CdS电子结构和光学性质的影响

李春霞; 党随虎

doi:10.7498/aps.61.017202

摘要

运用密度泛函平面波赝势方法和广义梯度近似, 对替代式掺杂Ag和Zn的闪锌矿CdS的超晶胞晶体结构、电子结构和光学性质进行了计算, 分析了其电子态分布与结构的关系,给出了掺杂前后CdS体系的介电函数和复折射率函数. 研究表明,掺有Ag的CdS晶体空穴浓度增大,会明显提高材料的电导率, 而Zn掺杂不改变CdS晶体载流子浓度; Ag, Zn掺杂体系光学带隙均变窄; 通过分析掺杂前后CdS晶体的介电函数和复折射率函数,解释了体系的发光机理.

关键词:

Abstract

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.

Keywords:

作者及机构信息

1.
长江师范学院物理学与电子工程学院, 重庆 408003

基金项目: 重庆市教委科学技术研究基金(批准号: KJ081307, KJ091312)、长江师范学院校级项目(批准号: 2010c2jsky021, 2010c2jsky020)资助的课题.

Authors and contacts

1.
College of Physics and Electronic Engineering, Yangtze Normal University, Chongqing 408003, China

Funds: Project supported by the Science and Technology Research Foundation of Chongqing Municipal Education Commission,China (Grant Nos. KJ081307, KJ091312), and the Research Fund of the College of Physics and Electronic Engineering, Yangtze Normal University, China (Grant Nos. 2010c2jsky021, 2010c2jsky020).

参考文献

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施引文献

[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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