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First Principles Investigation of Geometrical and Electronic Structure of Semiconductor Fe1-XCoxSi2

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Abstract:

The electronic structure and optical properties of Fe1-xCoxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Co concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap decrease with increasing of Co.

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Periodical:

Materials Science Forum (Volumes 663-665)

Pages:

592-595

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.663-665.592

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Online since:

November 2010

Authors:

Wan Jun Yan, Shi Yun Zhou, Fang Gui, Chun Hong Zhang, Xiao Tian Guo, Yong Yang

Keywords:

Doped β-FeSi2, Electronic Structure, First-Principle, Geometrical Structure

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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