收稿日期: 2008-10-10
修回日期: 2009-04-21
网络出版日期: 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
Received date: 2008-10-10
Revised date: 2009-04-21
Online published: 2009-09-15
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 . DOI: 10.7523/j.issn.2095-6134.2009.5.005
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.
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