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Electrical and Optical properties of CdS, ZnO1-xSx: A First Principle Study

  • ZHANG Haixia;CHU Xingli;WANG Tianxing
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  • 1. College of Mathmatics & Information Science, Henan Normal University, Xinxiang 453007, Henan Province, China;2. Henan Key Laboratory of Photovoltaic Materials; College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, Henan Province, China

Received date: 2011-02-16

  Revised date: 2011-06-27

  Online published: 2011-07-18

Abstract

In this paper, the electronic structure and optical properties of zinc blend-type compounds CdS and ZnO1-xSx (x=0, 0.25, 0.5, 0.75, 1) are numerically analyzed by means of the plane wave ultrasoft pseudo-potential method with the generalized gradient approximation (GGA) under the density functional theory (DFT). The lattice parameters, the band structure, the density of states and the optical conductivity are obtained. The optical properties including the dielectric function, the conductivity, the absorption spectrum and the energy-loss spectrum are discussed. It shows that the zinc blend-type compounds CdS and ZnO1-xSx are both direct band gap materials; the crystal constants increase with the quantity of S doping ZnO; the ZnO1-xSx has a wider band gap than CdS and can be expected to provide a high quality buffer layer for high efficiency Cu(In1-xGax)Se2 (CIGSe) solar cells by improving the surface quality of absorption layer and decreasing the absorption loss.

Cite this article

ZHANG Haixia;CHU Xingli;WANG Tianxing . Electrical and Optical properties of CdS, ZnO1-xSx: A First Principle Study[J]. Science & Technology Review, 2011 , 29(20) : 35 -40 . DOI: 10.3981/j.issn.1000-7857.2011.20.005

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