Journal of University of Chinese Academy of Sciences >
First-principle calculations of electronic structure and optical properties of Zinc blende CdTe
Received date: 2008-10-10
Revised date: 2009-04-21
Online published: 2009-09-15
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.
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]. Journal of University of Chinese Academy of Sciences, 2009 , 26(5) : 615 -620 . DOI: 10.7523/j.issn.2095-6134.2009.5.005
[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-brnstein: 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.
/
| 〈 |
|
〉 |