Effects of Zn Vacancy and Cu-doping Impurity on Electronic Structure and Optical Properties in ZnTe

LI Qing-fang; HU Ge; YAO Jing; ZHANG Shuang; WEI Sheng; FENG Wen-jiang

doi:10.3788/fgxb20133409.1135

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Effects of Zn Vacancy and Cu-doping Impurity on Electronic Structure and Optical Properties in ZnTe

更新时间：2020-08-12

- Effects of Zn Vacancy and Cu-doping Impurity on Electronic Structure and Optical Properties in ZnTe
- Chinese Journal of Luminescence Vol. 34, Issue 9, Pages: 1135-1143(2013)
- 作者机构：
  
  1. 重庆大学化学化工学院化学系重庆,400044
  2. 沈阳师范大学物理科学与技术学院, 辽宁沈阳 110034
- 作者简介：
- 基金信息：
- DOI：10.3788/fgxb20133409.1135
  CLC： O64
- Received：24 April 2013，
  
  Revised：04 July 2013，
  
  Published：10 September 2013
- 稿件说明：
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李清芳, 胡舸, 姚靖, 张双, 魏胜, 封文江. Zn空位及Cu掺杂对ZnTe电子结构及光学性质的影响[J]. 发光学报, 2013,34(9): 1135-1143

LI Qing-fang, HU Ge, YAO Jing, ZHANG Shuang, WEI Sheng, FENG Wen-jiang. Effects of Zn Vacancy and Cu-doping Impurity on Electronic Structure and Optical Properties in ZnTe[J]. Chinese Journal of Luminescence, 2013,34(9): 1135-1143
李清芳, 胡舸, 姚靖, 张双, 魏胜, 封文江. Zn空位及Cu掺杂对ZnTe电子结构及光学性质的影响[J]. 发光学报, 2013,34(9): 1135-1143 DOI： 10.3788/fgxb20133409.1135.

LI Qing-fang, HU Ge, YAO Jing, ZHANG Shuang, WEI Sheng, FENG Wen-jiang. Effects of Zn Vacancy and Cu-doping Impurity on Electronic Structure and Optical Properties in ZnTe[J]. Chinese Journal of Luminescence, 2013,34(9): 1135-1143 DOI： 10.3788/fgxb20133409.1135.

摘要

利用基于密度泛函理论框架下的平面波赝势法和广义梯度近似

计算分析了ZnTe结构本体、掺入杂质Cu(Zn

0.875

0.125

Te)及Zn空位(Zn

0.875

Te)体系的晶格常数及缺陷形成能

得到了不同体系的态密度、能带结构、集居数、介电函数、损失函数、吸收光谱、光电导率、复折射率及反射率。结果表明

掺杂Cu和Zn空位对ZnTe的晶胞参数、能带结构以及光学性质都产生了一定程度的影响。由于空位及杂质能级的引入

缺陷体系体积减小

晶胞参数也产生了一定的改变

同时缺陷体系禁带宽度减小并给受主能级价带顶提供n型电导性;此外

缺陷体系吸收光谱产生红移

电子在可见光区的跃迁明显增强并出现介电峰

改善了ZnTe的光学性质。

Abstract

Calculation and detailed analysis were carried out to investigate the lattice parameter and defect formation energy of perfect zinc blend ZnTe

that with impurity Cu(Zn

0.875

0.125

Te) and that with Zn vacancies (Zn

0.875

Te) using the plane-wave ultrasoft pseudopotential method based on density function theory and generalized gradient approximation. We obtained the band structure

density of states

Mulliken populations

dielectric function

absorption spectrum

refractive index

reflectivity

optical conductivity and loss function of the three systems. The results show that Zn vacancy and Cu impurity have certain influence on the lattice parameters

energy band structure and optical properties. The volumes of defect systems decrease and the lattice parameters are changed to some extent compared to perfect ZnTe. The band gap decreases

providing a n-type conductivity to the top of the valence band of the acceptor levels due to the vacancy and introduction of impurity level. Moreover

the optical properties of ZnTe are improved as the absorption spectra show a remarkable redshift and the electron transition of the defect systems in the visible region are enhanced apparently accompanied with appearance of dielectric peaks.

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references

Xia Z Q, Li R P. First principles study of rare earth doped in ZnTe used for CdTe solar cell back contact layer [J]. Acta Phys. Sinica (物理学报), 2012, 61(1):0171081-071086 (in Chinese).[2] Kim J S, Kim H M, Park H L, et al. Growth and optical characterization of single quantum well structure of submonolayer ZnS/ZnTe [J]. Solid State Commun., 2006, 137(3):115-119.[3] Erlacher A, Ambrico M, Perna G, et al. Absorption and photoconductivity properties of ZnTe thin films formed by pulsed-laser deposition on glass [J]. Appl. Surf. Sci., 2005, 248(1-4):402-405.[4] Joshi K B, Pandya R K, Kothari R K, et al. Electronic structure of BeTe and ZnTe [J]. Phys. Status Solidi (b), 2009, 246(6):1268-1274.[5] Zhou X H, Chen X S, Huang Y, et al. First-principles study of carrier-mediated ferromagnetism in ZnTe-based thin film [J]. Phys. Stat. Sol. (b), 2006, 243(6):1375-1382.[6] Szwacki N G, Prze?dziecka E, Dynowska E, et al. Structural properties of MnTe, ZnTe, and ZnMnTe [J]. Acta Phys. Pol. (a), 2004, 106(2):233-238.[7] Uspenskiia Y, Kulatovb E, Mariettec H, et al. Ab initio study of the magnetism in GaAs, GaN, ZnO, and ZnTe-based diluted magnetic semiconductors [J]. J. Magn. Magn. Mater., 2003, 258-259:248-250.[8] Tablero C. Acceptor and donor ionization energy levels in O-doped ZnTe [J]. Comput. Mater. Sci., 2010, 49(2):368-371.[9] Segall M D, Lindan P J D, Probert M J, et al. First-principles simulation:Ideas, illustrations and the CASTEP code [J]. J. Phys.: Condens. Matter., 2002, 14(11):2717-2744.[10] Liu X, Furdyna J K. Optical dispersion of ternary Ⅱ-Ⅵ semiconductor alloys [J]. J. Appl. Phys., 2004, 95(12):7754-7765.[11] Han D, West D, Li X B, et al. Impurity doping in SiO2:Formation energies and defect levels from first-principles calculations [J]. Phys. Rev. B, 2010, 82(15):155132-155138.[12] Guo L, Hu G, Zhang S T. Defects energetic, electronic structure and optical properties of Cu-doping and Zn vacancy impurities in ZnSe [J]. Acta Phys.-Chim. Sinica (物理化学学报), 2012, 28(1):1-9 (in English).[13] Zhang Z Y, Yang D L, Liu Y H, et al. Electronic structures and optical properties of BaTiO3 [J]. Acta Phys.-Chim. Sinica (物理化学学报), 2009, 25(9):1731-1736 (in Chinese).[14] Zhao F J, Xie Q, Chen Q, et al. First principles calculation of BaSi2 electronic structure and optical properties [J]. Science in China (Series G: Physics, Mechanics & Astronomy)(中国科学G辑: 物理学力学天文学), 2009, 39(2):260-266 (in Chinese).[15] Feng J, Xiao B, Chen J C, et al. Optical properties of new photovoltaic materials:AgCuO2 and Ag2Cu2O3 [J]. Solid State Commun., 2009, 149:1569-1573.[16] He K H, Yu F, Ji G F, et al. Study of optical properties and electronic structure of V in ZnS by first principles [J]. Chin. J. High Pressure Phys.(高压物理学报), 2006, 20(1):56-60 (in Chinese).[17] Li J H, Zeng X H, Ji Z H, et al. Electronic structure and optical properties of Ag-doping and Zn vacancy impurities in ZnS [J]. Acta Phys. Sinica (物理学报), 2011, 60(5):0571011-1-7 (in Chinese).[18] Reuter K, Stampfl C, Scheffler M. Handbook of Materials Modeling:Part A Methods [M]. Berlin: Springer, 2005, 149-234.[19] Gao H X, Xia J B. Effect of Li-doping on the magnetic properties of ZnO with Zn vacancies [J]. J. Appl. Phys., 2012, 111(9):093902-1-5.[20] Muscat J, Harrison N M, Thornton G. First-principles study of potassium adsorption on TiO2 surfaces [J]. Phys. Rev. B, 1999, 59(23):15457-15463.[21] Wei S H, Zunger A. Role of metal d states in Ⅱ-Ⅵ semiconductors [J]. Phys. Rev. B, 1988, 37(15):8958-8981.[22] Mulliken R S. Electronic population analysis on LCAO-MO molecular wave functions [J]. J. Chem. Phys., 1955, 23(10):1833-1840.[23] Segall M D, Shah R, Pickard C J, et al. Population analysis of plane-wave electronic structure calculations of bulk materials [J]. Phys. Rev. B, 1996, 54(23):16317-16320.

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