闪锌矿型CdTe电子结构和光学性质的第一性原理

doi:10.7523/j.issn.2095-6134.2009.5.005

中国科学院大学学报 ›› 2009, Vol. 26 ›› Issue (5): 615-620.DOI: 10.7523/j.issn.2095-6134.2009.5.005

闪锌矿型CdTe电子结构和光学性质的第一性原理

刘其军, 刘正堂, 冯丽萍, 许冰

西北工业大学材料学院,凝固技术国家重点实验室,西安 710072

收稿日期:2008-10-10 修回日期:2009-04-21 发布日期:2009-09-15
基金资助:
航空科学基金(2008ZF53058)、教育部博士点基金(200806991032)和西北工业大学基础研究基金(NWPU-FFR-W018108)资助 

First-principle calculations of electronic structure and optical properties of Zinc blende CdTe

LIU Qi-Jun, LIU Zheng-Tang, FENG Li-Ping, XU Bing

State Key Lab. of Solidification Processing, College of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072, China

Received:2008-10-10 Revised:2009-04-21 Published:2009-09-15

摘要/Abstract

摘要：

采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了闪锌矿型CdTe的能带结构、态密度和光学性质.计算表明,闪锌矿型CdTe为直接带隙半导体,禁带宽度为0.671eV.计算并分析了闪锌矿型CdTe的复折射率、复介电函数、吸收系数、光电导率、损失函数和反射率,其折射率为2.69,静态介电常数为7.23.计算结果与其他文献结果吻合较好,为闪锌矿型CdTe的应用提供了理论依据.

关键词: 闪锌矿型CdTe, 能带结构, 态密度, 光学性质, 第一性原理

Abstract:

Band structure, density of states, and optical properties of Zinc blende CdTe have been investigated using the plane-wave ultrasoft pseudopotential technique based on density functional theory (DFT). The calculated results show that Zinc blende CdTe is direct semiconductor with the band gap of 0.671eV. The complex refractivity index, complex dielectric function, absorption coefficient, complex conductivity function, energy-loss function, and optical reflectivity have been calculated and analyzed. The results show that the refractivity index is 2.69 and the static dielectric constant is 7.23. The results are in agreement with the previous work and offer a theoretical basis for the application of Zinc blende CdTe.

Key words: Zinc blende CdTe, band structure, density of states, optical properties, first-principles

中图分类号:

TN304.2

刘其军, 刘正堂, 冯丽萍, 许冰. 闪锌矿型CdTe电子结构和光学性质的第一性原理[J]. 中国科学院大学学报, 2009, 26(5): 615-620.

LIU Qi-Jun, LIU Zheng-Tang, FENG Li-Ping, XU Bing. First-principle calculations of electronic structure and optical properties of Zinc blende CdTe[J]. , 2009, 26(5): 615-620.

参考文献

[1] Sun L Z, Chen X S, Guo X G, et al. First principles calculation of the band structure of CdTe and HgTe
[J]. J Infrared Millim Waves, 2004, 23 (4): 271-275 (in Chinese). 孙立忠, 陈效双, 郭旭光,等. CdTe 和HgTe 能带结构的第一性原理计算
[J]. 红外与毫米波学报, 2004, 23 (4): 271-275.

[2] Wang Y, Hou Y B, Tang A W, et al. Influence of different stabilizers on optical properties of water-soluble CdTe nanocrystals
[J]. Chinese Journal of Luminescence, 2008, 29 (1): 171-175 (in Chinese). 王琰, 侯延冰, 唐爱伟,等. 不同稳定剂对水溶性CdTe纳米晶光学性质的影响 . 发光学报, 2008, 29 (1): 171-175.

[3] Merad A E, Kanoun M B, Merad G, et al. Full-potential investigation of the electronic and optical properties of stressed CdTe and ZnTe
[J]. Materials Chemistry and Physics, 2005, 92: 333-339.

[4] Komin V, Tetali B, Viswanathan V, et al. The effect of the CdCl2 treatment on CdTe/CdS thin film solar cells studied using deep level transient spectroscopy
[J]. Thin Solid Films, 2003, 431-432: 143-147.

[5] Wu W Z, Zheng Z R, Jin Q H, et al. The property of third-order optical nonlinear susceptibility of water soluble CdTe quantum dots
[J]. Acta Physica Sinica, 2008, 57(2): 1177-1182 (in Chinese). 吴文智, 郑植仁, 金钦汉,等. 水溶性CdTe 量子点的三阶光学非线性极化特性
[J]. 物理学报, 2008, 57(2): 1177-1182.

[6] Ma L L, Zheng Y F, Hou J, et al. Structure and optical properties of Te-doped CdTe thin films
[J]. Journal of Xinjiang University (Natural Science Edition), 2007, 24(2): 175-179 (in Chinese). 马灵灵, 郑毓峰, 侯娟,等. 自掺杂Te 生长CdTe 薄膜的结构及其光学性质研究 . 新疆大学学报(自然科学版), 2007, 24(2): 175-179.

[7] Yao K L, Gao G Y, Liu Z L, et al. Half-metallic ferromagnetic semiconductors of V- and Cr-doped CdTe studied from first-principlespseudopotential calculations
[J]. Physica B, 2005, 366: 62-66.

[8] 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.

[9] Madelung O (ed). Landolt-brnstein: numerical data and functional relationships in science and technology-new series
[M]. Berlin: Springer-Verlag, 1982. 17(Parts a and b); 1987. 22(Part a).

[10] Gil B, Dunstan D J. Tellurium-based Ⅱ-Ⅵ compound semiconductors and heterostructures under strain
[J]. Semicond Sci Technol, 1991, 6(6): 428-438.

[11] Stampfl C, Van de Walle G. 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.

[12] 方容川. 固体光谱学
[M]. 合肥: 中国科学技术大学出版社, 2001.

[13] 刘恩科, 朱秉升, 罗晋生,等. 半导体物理学
[M]. 西安: 西安交通大学出版社, 1998.

[14] Reddy R R, Rama Gopala K, Narasimhulu K, et al. Interrelationship between structural, optical, electronic and elastic properties of materials
[J]. J Alloys Compd, 2008, doi: 10.1016/j.jallcom.2008.06.037.

[15] Liu M X, Sun Y, Gan L H, et al. Fabrication of ultrathin films of CdTe quantum dots by electrostatic self-assembly method
[J]. Journal of Inorganic Materials, 2008, 23(3): 557-561 (in Chinese). 刘明贤, 孙颍, 甘礼华,等. 静电自组装制备CdTe量子点纳米薄膜
[J]. 无机材料学报, 2008, 23(3): 557-561.

闪锌矿型CdTe电子结构和光学性质的第一性原理

First-principle calculations of electronic structure and optical properties of Zinc blende CdTe

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 9

编辑推荐

Metrics

本文评价

访问统计

联系我们

[1]	马麦宁, 张吉凯, 韩林, 张雨心, 张璘翼. 高压下镁辉石弹性波速的第一性原理研究[J]. 中国科学院大学学报, 2020, 37(5): 650-656.
[2]	张紫涵, 崔慧娟, 闫清波, 苏刚. 掺杂石墨二炔电子结构的第一性原理研究[J]. 中国科学院大学学报, 2019, 36(6): 721-728.
[3]	柴轲, 高月泽, 张静. 新型环硫脲亚铜配合物的结构及固体发光性质[J]. 中国科学院大学学报, 2019, 36(5): 620-625.
[4]	方林灿, 郝宽荣, 闫清波, 郑庆荣. 层状SnSe₂材料中锂离子吸附和迁移的第一性原理研究[J]. 中国科学院大学学报, 2018, 35(6): 735-742.
[5]	黄强, 黄易珍, 郑庆荣, 苏刚. 二维过渡金属卤族化合物三氯化锆的半金属性[J]. 中国科学院大学学报, 2018, 35(3): 297-301.
[6]	方武章, 张礼川, 闫清波, 郑庆荣, 苏刚. 应变对硒化锡和硫化锡拉胀材料力学性质和能带结构的调控[J]. 中国科学院大学学报, 2017, 34(1): 8-14.
[7]	刘在荣, 张志刚. 地幔条件下碳酸钙熔体的密度与压缩性[J]. 中国科学院大学学报, 2015, 32(3): 356-362.
[8]	李震宇, 杨金龙. 新材料物性的第一性原理研究[J]. 中国科学院大学学报, 2009, 26(3): 426-431.
[9]	邢怀中丁宗玲黄燕梁二军陈效双. 交换关联势对ＰｂＳ晶格常数和能带结构影响的第一性原理研究[J]. 中国科学院大学学报, 2008, 25(2): 167-171.