First-principles calculation of electronic structure and optical properties of CrSi2 with doping Mn

被引：0
作者：
Institute of New Type Optoelectronic Materials and Technology, Guizhou University, Guiyang, Guizhou 550025, China [1 ]
不详 [2 ]
机构：
[1] Institute of New Type Optoelectronic Materials and Technology, Guizhou University, Guiyang
[2] Department of Physics, Anshun College, Anshun
来源：
Guangxue Xuebao | 2009年 / 10卷 / 2848-2853期
关键词：
CrSi[!sub]2[!/sub; Doping; Electronic structure; First principles; Optical materials; Optical properties;
D O I：
10.3788/AOS20092910.2848
中图分类号：
学科分类号：
摘要：
The electronic structure and optical properties of Mn-doped CrSi2 have been calculated using the first-principles pseudo-potential method based on density functional theory. The calculated results show that CrSi2 is an indirect semiconductor and the indirect band gap is 0.35 eV, the Fermi level enters conduction band and the band gap narrows after it was doped with Mn, with the indirect band gap width ΔEg = 0.24 eV and CrSi2 changes into n-type semiconductor thereafter. There are some changes of optical parameters after doping. The static dielectric constant before doping is ε1 (0) = 32, then it changes to ε1 (0) = 58 after doping. Moreover the influence on electronic structure, density of states and optical properties of CrSi2 after Mn doping is analyzed as well. The work could provide theoretical basis for doping of CrSi2 materials in future research.
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页码：2848 / 2853
页数：5
相关论文
共 31 条
[1]  
Semiconducting Silicides, pp. 85-87, (2000)
[2]  
Galkin N.G., Velichko T.A., Skripka S.V., Et al., Semiconducting and structural properties of CrSi<sub>2</sub> A-type epitaxial films on Si (111), Thin Solid Films, 280, pp. 211-220, (1996)
[3]  
Mattheiss L.F., Structural effects on the calculated semiconductor gap of CrSi<sub>2</sub>, Phy. Rev. B, 43, 2, pp. 1863-1866, (1991)
[4]  
Mattheiss L.F., Electronic structure of CrSi<sub>2</sub> and related refractory disilicides, Phys. Rev. B, 43, 15, pp. 12549-12555, (1991)
[5]  
Krijn M.P.C.M., Eppenga R., First-principles electronic structure and optical properties of CrSi<sub>2</sub>, Phys. Rev. B, 44, 16, pp. 9042-9044, (1991)
[6]  
Bellani V., Guizzetti G., Marabelli F., Et al., Theory and experiment on the optical properties of CrSi<sub>2</sub>, Phys. Rev. B, 46, 15, pp. 9380-9389, (1992)
[7]  
Shannon J.M., Hoyland J.D., Gerstner E.G., Growth of CrSi<sub>2</sub> by radiation enhanced diffusion at room temperature, J. Appl. Phys, 92, 9, pp. 5068-5071, (2002)
[8]  
Filonenko O., Falke M., Hortenbach H., Et al., Structure of thin CrSi<sub>2</sub> films on Si (001), Appl. Surf. Sci., 227, pp. 341-348, (2004)
[9]  
Shishido T., Okada S., Ishizawa Y., Et al., Molten metal flux growth and properties of CrSi<sub>2</sub>, J. Alloys Comd., 383, pp. 319-321, (2004)
[10]  
Decker D., Loos E., Drobniewski C., Et al., Structure and properties of CrSi<sub>2</sub>/Si multilayers, Microelectron. Eng., 76, pp. 331-335, (2004)
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