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《Acta Optica Sinica》 2013-07
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Electronic Structure and Optical Properties of Stressed β-FeSi_2

Yan Wanjun 1,2 Zhang Chunhong 1 Gui Fang 1 Zhang Zhongzheng 1 Xie Quan 2 Guo Benhua 1 Zhou Shiyun 1 1 Department of Physics and Electronic Science,Anshun University,Anshun,Guizhou561000,China 2 Institute of New Type Optoelectronic Materials and Technology,College of Science,Guizhou University,Guiyang,Guizhou550025,China  
A detailed theoretical study on the band structure,electronic density and optical properties of β-FeSi2 under the isotropic stress is performed based on the first-principles pseudopotential method.The results show that the lattice constants of β-FeSi2 change with different stress.With the compression stress increasing,the densities of Fe-d and Si-p states decrease,and the conduction bands move to higher energy while the valence bands have little change that makes the energy gap widened;when the lattice is stretched,the densities of Fe-d and Si-p states increase,and the conduction bands move to lower energy while the valence bands have little change which makes the energy gap narrow down.The valence and conduction bands are traversed by the Fermi energy when stretch stress is-25 GPa that means the semiconductor β-FeSi2 converts to the conductor.Compressing lattice will lead to the blue shift,increase the absorption index and photoconductivity,and decrease the reflectivity.While stretching will result in the red shift,increase the static dielectric constant,refractive index n0 and reflectivity,and decrease the absorption index.Applying stress can effectively regulate the electronic structure and optical properties of β-FeSi2,which is an effective way to change and control the photoelectric transmission performance of β-FeSi2.
【Fund】: 国家自然科学基金(61264004);; 贵州省科技厅自然科学基金(黔科合J字[2009]2055 [2010]2001);; 贵州省教育厅科研项目(黔高教发[2011]278);; 贵州省教育厅功能材料与资源化学特色重点实验室;; 贵州省教育厅航空电子电气与信息网络工程中心
【CateGory Index】: O469
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