第一性原理研究稀土掺杂ZnO结构的光电性质

李泓霖; 张仲; 吕英波; 黄金昭; 张英; 刘如喜

doi:10.7498/aps.62.047101

摘要

基于密度泛函理论的第一性原理平面波超软赝势方法,运用Castep计算分析了Er, Gd两种稀土元素掺杂的ZnO结构, 对本征ZnO和掺杂晶体的能带结构、态密度以及光学性质进行了分析对比. 由掺杂前后的结果分析发现,稀土掺杂的ZnO结构引入了由稀土原子贡献的导电载流子, 增强了体系的电导率, 费米能级上移进入导带. 研究表明由于稀土元素的掺入, ZnO结构在费米能级附近出现了杂质能带, 这是由稀土的4f态电子所形成. 同时, 纯净ZnO与Er-ZnO, Gd-ZnO和(Er, Gd)-ZnO的介电函数虚部有明显的差异. 在光学性质上, 掺杂ZnO在可见光区的吸收系数和反射率都比纯净ZnO高, 能量损失峰出现红移现象.

关键词:

ZnO /
稀土 /
掺杂 /
第一性原理

Abstract

In this paper we use first-principles full potential linearized augmented plane wave method to investigate the band structure, density of states as well as the optical properties of ZnO, intrinsic and doped separately with Er and Gd. We find that dut to the carriers contributed by the introduced impurity atoms of rare earth (RE), the electrical conductivity of the system is improved and the Fermi level has an upward shift to the conduction band. The data show that due to the doping of RE, there appear the new electron occupied states around the Fermi level. This is formed by the states of Er-4f and Gd-4f. Meanwhile, intrinsic ZnO and doped structures are obviously different. For the optical properties, the absorption coefficient and reflectivity of rare earth doped ZnO are higher than those of intrinsic ZnO in visible region and the energy loss spectra of RE doped ZnO structure present red-shift.

Keywords:

ZnO /
rare earth /
doping /
first principles

作者及机构信息

1.
济南大学物理科学与技术学院, 济南 250022;

2.
山东大学威海分校空间科学与物理学院, 威海 264209

基金项目: 山东省科技发展计划(批准号:2009GG2003028)和国家自然科学基金青年科学基金(批准号:11104114)资助的课题.

Authors and contacts

1.
School of Physics and Technology, University of Jinan, Jinan 250022, China;

2.
School of Space Science and Physics, Shandong University at Weihai, Weihai 264209, China

Funds: Project supported by the Development of Science and Technology Project in Shandong Province, China (Grant No. 2009GG2003028) and the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 11104114).

参考文献

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[12]	Chen J T, Wang J, Zhang F, Zhang G A, Wu Z G, Yan P X 2008 J. Cryst. Growth 310 2627
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[27]	Deng S H, Duan M Y, Xu M, He L 2011 Physica B 406 2314
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[30]	Zhang X D, Guo M L, Li W X, Liu C L 2008 J. Appl. Phys. 103 063721
[31]	Lan W, Liu Y P, Zhang M, Wang B, Yan H, Wang Y Y 2007 Mater. Lett. 61 2262
[32]	Anomalous E B 1954 Phys. Rev. 93 632
[33]	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

施引文献

[1]	Zhou Z, Komori T, Ayukawa T, Yukawa H, Morinaga M, Koizumi A, Takeda Y 2005 Appl. Phys. Lett. 87 091109
[2]	Lang J, Han Q, Yang J, Li C 2010 J. Appl. Phys. 107 074302
[3]	Tang Z K, Wong G K L, Yu P 1998 Appl. Phys. Lett. 72 3270
[4]	Zhang J K, Deng S H, Jin H, Liu Y L 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧, 刘悦林 2007 物理学报 56 5371]
[5]	Mujdat C, Yasein C, Saliha I 2007 Phys. Stat. Sol. C 4 1337
[6]	Deng B, Sun H Q, Guo Z Y, Gao X Q 2010 Acta Phys. Sin. 59 1212 (in Chinese) [邓贝, 孙慧卿, 郭志友, 高小奇 2010 物理学报 59 1212]
[7]	Zhou C J, Kang J Y 2006 Chin. J. Lumin. 27 917 (in Chinese) [周昌杰, 康俊勇 2006 发光学报 27 917]
[8]	Xia C H, Zhou M, Han X Y, Yin P F 2011 Mater. Rev. 25 11
[9]	Huang L M, Rosa A L, Ahuja R 2006 Phys. Rev. B 75 75206
[10]	Pei G Q, Xia C T, Wu B, Wang T 2008 Comput. Mater. Sci. 43 489
[11]	Liu Y, Tian T, Wang B 2008 J. Appl. Phys. 103 056104
[12]	Chen J T, Wang J, Zhang F, Zhang G A, Wu Z G, Yan P X 2008 J. Cryst. Growth 310 2627
[13]	Liu H, Yang J, Hua Z, Zhang, Yang L, Xiao L 2010 Appl. Surf. Sci. 256 4162
[14]	Jang Y R, Yoo K H, Ahn J S, Kim C, Park S M 2011 Appl. Surf. Sci. 257 2822
[15]	Bai Y F, Wang Y X, Yang K, Zhang X R, Song Y L, Wang C H 2008 Opt. Commun. 218 5448
[16]	Lang J H, Li X, Yang J H, Yang L L 2011 Appl. Surf. Sci. 257 9574
[17]	Minami T, Yamamoto T, Miyata T 2000 Thin Solid Films 366 63
[18]	Kaur R, Singh A V, Mehra R M 2004 Mater. Sci. Poland 22 201
[19]	Liu L, Yu P Y, Ma Z, Mao S S 2008 Phys. Rev. Lett. 100 127203
[20]	Seo S Y, Lee S, Park H D, Shin N, Sohn K S 2002 J. Appl. Phys. 92 5248
[21]	Bae J S, Jeong J H, Yi S S, Park J C 2003 Appl. Phys. Lett. 82 3629
[22]	Garcia-Murillo A, Luyer C L, Garapon C 2002 Opt. Mater. 19 161
[23]	Keiji W, Masatoshi S, Hideaki T 1999 J. Electroanal Chem. 473 250
[24]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[25]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[26]	Guan L, Li Q, Zhao Q X, Guo J X, Zhou Y 2009 Acta Phys. Sin. 58 5634 (in Chinese) [关丽, 李强, 赵庆勋, 郭建新, 周阳 2009 物理学报 58 5634]
[27]	Deng S H, Duan M Y, Xu M, He L 2011 Physica B 406 2314
[28]	Shen X C 1992 The Optical Properties of Semiconductor (Beijing: Science Press) p24 (in Chinese) [沈学础 1992 半导体光学性质(北京: 科学出版社) 第24页]
[29]	Duan M Y, Xu M, Zhou H P, Shen Y B, Chen Q Y, Ding Y C, Zhu W J 2007 Acta Phys. Sin. 56 5359 (in Chinese) [段满益, 徐明, 周海平, 沈益斌, 陈青云, 丁迎春, 祝文军 2007 物理学报 56 5359]
[30]	Zhang X D, Guo M L, Li W X, Liu C L 2008 J. Appl. Phys. 103 063721
[31]	Lan W, Liu Y P, Zhang M, Wang B, Yan H, Wang Y Y 2007 Mater. Lett. 61 2262
[32]	Anomalous E B 1954 Phys. Rev. 93 632
[33]	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

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