First principles investigation of geometrical and electronic structure of semiconductor Fe1-xCoxSi2

被引：0
|
作者：
Yan, Wan-Jun [1 ]
Zhou, Shi-Yun [1 ]
Gui, Fang [1 ]
Zhang, Chun-Hong [1 ]
Guo, Xiao-Tian [1 ]
Yang, Yong [1 ]
机构：
[1] An Shun Univ, Dept Phys & Elect Sci, An Shun 561000, Peoples R China
来源：
OPTOELECTRONIC MATERIALS, PTS 1AND 2 | 2010年 / 663-665卷
关键词：
Doped beta-FeSi(2); Geometrical structure; Electronic structure; First principle; IRON DISILICIDE; BETA-FESI2;
D O I：
10.4028/www.scientific.net/MSF.663-665.592
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
The electronic structure and optical properties of Fe(1-x)Co(x)Si(2) 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 beta-FeSi(2) increase and the band gap decrease with increasing of Co.
引用
收藏
页码：592 / 595
页数：4
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