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

doi:10.7523/j.issn.2095-6134.2009.5.005

Abstract

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

CLC Number:

TN304.2

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.

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