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《Acta Optica Sinica》 2012-05
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Effect of Al Doping Concentration on Electronic and Optical Properties of CrSi_2

Yan Wanjun1,2 Zhou Shiyun1 Xie Quan2 Guo Benhua1 Zhang Chunhong1 Zhang Zhongzheng1(1Physics and Electronic Science Department,Anshun University,Anshun,Guizhou 561000,China 2Institute of New-Type Optoelectronic Materials and Technology,College of Science,Guizhou University, Guiyang,Guizhou 550025,China)  
By using pseudo-potential plane-wave method of the first principle based on the density function theory,geometrical structure,electronic structure and optical properties of Al-doped CrSi2 are calculated and analyzed.The calculated results on geometrical structure and electronic structure show that the lattice constant a and b increase while c has little change,the volume of lattice expands,the band structure is still indirect and the Fermi energy moves into the valence band deeper and deeper with Al increase from 0 to 0.3333,the density of electronic states near the Fermi energy level is mainly composed of Cr-3d.Optical properties calculation indicates that after doping Al,static dielectric constant,the first peak of ε2(ω) and refractive index n0 increase,the average reflective effect decreases,the light absorption of CrSi2 effectively enhances,and then improves the photoelectric conversion efficiency after doping Al.These results offer theoretical guide for design and application of optoelectronic material of CrSi2.
【Fund】: 国家自然科学基金(60766002);; 科技部国际合作重点项目(2008DFA52210);; 贵州省科技厅自然科学基金(黔科合J字[2010]2001);; 贵州省科技攻关项目(黔科合GY字(2011)3015);; 贵州省科技创新人才团队建设专项资金(黔科合人才团队(2011)4002)资助课题
【CateGory Index】: O472.3
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