Mn-doped ¦Â-of Fesi <sub> 2 </ Sub> Band Structure And Optoelectronic Properties Calculation

In this thesis, electronic structures, optical properties of Mn-dopedβ-FeSi₂ are investigated in detail by using first principles pseudo-potential methods based on the density function theory.The geometric structure, electronic structure and optical properties of doped (Mn) 6-FeSi2 are calculated in detail. The results show that the volume ofβ-FeSi₂ cell increases with doping with Mn, the total energy calculations for substitution of dopant at the FeI and the FeII sites reveal that Mn prefers the FeI site; p-type conduction is found with doping with Mn, the optical properties change with the dopant. The spectrums of dielectric function, absorption, reflectivity, refractive index and conductivity index of dopedβ-FeSi₂ shift to the lower-energy region, Mn-doped make the peak of energy loss function shift to the lower-energy region, and the maximum absorption peak value decreases, Mn-doped increase the refractive index n₀ of theβ-FeSi₂.