By using the pseudo-potential plane-wave method of first principles based on the density function theory, the geometrical, electronic structures and optical properties of FeSil.875M0.125 （M = B, N, A1, P） were calcu...By using the pseudo-potential plane-wave method of first principles based on the density function theory, the geometrical, electronic structures and optical properties of FeSil.875M0.125 （M = B, N, A1, P） were calculated and analyzed. The calculated structural parameters depend strongly on the kinds of dopants and sites. The total energy calculations for substitution of dopants at the SiI and the SiII sites revealed that A1 and P prefer the SiI sites, whereas B and N prefer the SilI sites. The calculations predict that B- and Al-doped β-FeSi2 show p-type conduction, while N- and P-doped show n-type. Optical property calculations show that N-doping has little influence on the complex dielectric function of β-FeSi2; B-, N-, A1- and P-doping can enhance the electronic transition, refractive index, and reflection effect in the low-energy range, and weaken the reflection effect at the max peak of reflectivity. These results can offer theoretical guidance for the design and application of optoelectronic material β-FeSi2.展开更多
基金supported by the National Natural Science Foundation of China(No.61264004)the Natural Science Foundation of Guizhou Province,China(Nos.[2009]2055,[2010]2001)+2 种基金the Research Foundation of Education Bureau of Guizhou Province,China(No.[2011]278)the Key Laboratory of Function Material and Resource Chemistry of Education Bureau of Guizhou Province,Chinathe Engineering Center of Aviation Electronic Electrical of Education Bureau of Guizhou Province,China
文摘By using the pseudo-potential plane-wave method of first principles based on the density function theory, the geometrical, electronic structures and optical properties of FeSil.875M0.125 （M = B, N, A1, P） were calculated and analyzed. The calculated structural parameters depend strongly on the kinds of dopants and sites. The total energy calculations for substitution of dopants at the SiI and the SiII sites revealed that A1 and P prefer the SiI sites, whereas B and N prefer the SilI sites. The calculations predict that B- and Al-doped β-FeSi2 show p-type conduction, while N- and P-doped show n-type. Optical property calculations show that N-doping has little influence on the complex dielectric function of β-FeSi2; B-, N-, A1- and P-doping can enhance the electronic transition, refractive index, and reflection effect in the low-energy range, and weaken the reflection effect at the max peak of reflectivity. These results can offer theoretical guidance for the design and application of optoelectronic material β-FeSi2.
