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First-Principle Study of the Electronic and Optical Properties of Ti Doped ZnS

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Abstract:

Based on the density functional pseudopotential method, the electronic structures and the optical properties for Ti doped ZnS are investigated in detail. The calculation results indicate that the doping of Ti widens the band gap of ZnS and the Fermi level shifts upward into the conduction band. The impurity elements form new highly localized impurity energy level at the bottom of the conduction band near the Fermi level.,.Meanwhile, blue shifts are revealed in both the imaginary part of dielectric function and the absorption spectra corresponding to the change of band gaps.

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Periodical:

Advanced Materials Research (Volumes 430-432)

Pages:

173-176

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.430-432.173

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Online since:

January 2012

Authors:

Chang Peng Chen, Jian Xiong Xie, Jia Fu Wang

Keywords:

Calculation, Electronic Structure, First-Principle, Optical Property, Ti Doped ZnS

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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