Mn、Fe掺杂ZnS的第一性原理计算

李胜旨; 刘锦超; 杨向东; 郭艳锋; 许海全

doi:10.11858/gywlxb.2010.06.008

Mn、Fe掺杂ZnS的第一性原理计算

doi: 10.11858/gywlxb.2010.06.008

1.
四川大学原子与分子物理研究所，四川成都 610065；
2.
成都金博士科技有限公司，四川成都 610065

详细信息

通讯作者:
刘锦超

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出版历程
- 收稿日期: 2009-10-28
- 修回日期: 2010-03-01
- 发布日期: 2010-12-15

First-Principles Calculation of ZnS Doped with Mn or Fe

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2.
Chengdu Dr. King Technology Co., Ltd., Chengdu 610065, China

More Information

Corresponding author: LIU Jin-Chao

摘要

摘要: 采用基于密度泛函理论（DFT）的第一性原理平面波超软赝势方法，计算了闪锌矿结构的纯净ZnS、Mn掺杂ZnS和Fe掺杂ZnS的电子结构和光学性质，分析了掺杂对ZnS晶体的能带结构、电子态密度、光学吸收系数的影响。计算结果表明：掺杂体系费米能级附近的电子态密度主要来源于Mn 3d，Fe 3d态电子的贡献；Mn、Fe掺杂情况下的光吸收谱均向低能级方向移动且在低能端形成新的吸收峰，红移效应明显。
- 密度泛函理论（DFT） /
- 第一性原理 /
- 掺杂 /
- 光学性质
Abstract: The electronic structure and optical properties of pure and Mn-doped or Fe-doped zinc blende ZnS were calculated by first-principles ultra-soft pseudopotential approach of the plane wave based upon the density functional theory, and the band structure, density of states and optical absorption properties were studied. The calculated results show that the density of states near Fermi energy level is derived from Mn 3d and Fe 3d states. Moreover, the optical absorption spectrum shows an obvious red shift, also extends to lower energy side and generates a new peak of optical absorption at the low-energy side after doping with Mn and Fe.
- density functional theory /
- first-principles /
- doping /
- optical properties

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参考文献(21)

Li L J, Zhao M W, Zhang X J, et al. Theoretical Insight into Faceted ZnS Nanowires and Nanotubes from Interatomic Potential and First-Principles Calculations [J]. J Phys Chem C, 2008, 112: 3509-3514.

Xu H, Li Y, Rosa A L, et al. First-Principles Study of the Structural Stability and Electronic Properties of ZnS Nanowries [J]. J Phys Chem C, 2008, 112: 20291-20294.

Jiang Y, Meng X M, Liu J, et al. Hydrogen-Assisted Thermal Evaporation Synthesis of ZnS Nanoribbons on a Large Scale [J]. Adv Mater, 2003, 15: 323-327.

Banerjee I A, Yu L, Matsui H. Room-Temperature Wurtzite ZnS Nanocrystal Growth on Zn Finger-Like Peptide Nanotubes by Controlling Their Unfolding Peptide Structures [J]. J Am Chem Soc, 2005, 127(46): 16002-16003.

Hiroko K, Takato N, Yoiehiro N, et al. Improvement of Low Voltage Cathodoluminescent Properties of Zinc Sulfide Phosphors by Sol-Gel Method [J]. Jap J Appl Phys, 1996, 35: 1600-1602.

Kang T, Sung J, Shim W, et al. Synthesis and Magnetic Properties of Single-Crystalline Mn/Fe-Doped and Co-Doped ZnS Nanowires and Nanobelts [J]. J Phys Chem C, 2009, 113: 5352-5357.

Sambasivam S, Reddy B K, Divya A, et al. Optical and ESR Studies on Fe Doped ZnS Nanocrystals [J]. Phys Lett A, 2009, 373: 1465-1468.

Behboudnia M, Sen P. Systematics in the Nanoparticle Band Gap of ZnS and Zn1-xMxS(M=Mn, Fe, Ni) for Various Dopant Concentrations [J]. Phys Rev B, 2001, 63: 0353161-05353165

Vanderbilt D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism [J]. Phys Rev B, 1990, 41: 7892-7895.

Lee S G, Chang K J. First-Principles Study of the Structural Properties of MgS-, MgSe-, ZnS-, and ZnSe- Based Superlattices [J]. Phys Rev B, 1995, 52: 1918-1925.

Ves S, Schwarz U, Christensen N E, et al. Cubic ZnS Under Pressure: Optical-Absorption Edge, Phase Transition, and Calculated Equation of State [J]. Phys Rev B, 1990, 42: 9113-9118.

Rabah M, Abbar B, Al-Douri Y, et al. Calculation of Structural, Optical and Electronic Properties of ZnS, ZnSe, MgS, MgSe and Their Quaternary Alloy Mg1-xZnxSySe1-y [J]. Mater Sci Eng B, 2003, 100(2): 163-171.

Khenata R, Bouhemadou A, Sahnoun M, et al. Elastic, Electronic and Optical Properties of ZnS, ZnSe and ZnTe Under Pressure [J]. Comput Mater Sci, 2006, 38(1): 29-38.

Geng B Y, Liu X W, Du Q B, et al. Structure and Optical Properties of Periodically Twinned ZnS Nanowires [J]. Appl Phys Lett, 2006, 88: 1631041-1631043.

Stampfl C. Density-Functional Calculations for Ⅲ-Ⅴ Nitrides Using the Local-Density Approximation and the Generalized Gradient Approximation [J]. Phys Rev B, 1999, 59: 5521-5535.

Katayama-Yoshida H, Sato K. Materials Design for Semiconductor Spintronics by ab Initio Electronic- Structure Calculation [J]. Physica B, 2003, 327: 337-343.

Shen H X, Shen Y W. Study On Electronic Structure of ZnS: Mn2+ [J]. Chinese Journal of High Pressure Physics, 2003, 17(1): 65-68. (in Chinese)

沈汉鑫, 沈耀文. ZnS掺Mn的电子结构研究 [J]. 高压物理学报, 2003, 17(1): 65-68.

Liu E K. Semiconductor Physics [M]. Beijing: Electron Industry Press, 2003: 327. (in Chinese)

刘恩科. 半导体物理学 [M]. 北京: 电子工业出版社, 2003: 327.

Bhargava R N, Gallagher D, Hong X, et al. Optical Properties of Manganese-Doped Nanocrystals of ZnS [J]. Phys Rev Lett, 1994, 72: 416-419.

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