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"However, our LMTO predictions on bandgap energies for other transitionmetal silicides provide larger values than those obtained by FLAPW and USPP. For example, the gaps of 0.02 and −0.03 eV were estimated by FLAPW  for hexagonal MoSi 2 and WSi 2 , respectively, to be compared to 0.07 eV of LMTO , and in the case of β-FeSi 2 the difference is found to be about 0.1 eV (see   ). In order to confirm the last issue we have performed an additional calculation by USPP and FLAPW using the experimental lattice parameters and atomic positions, as in the case of , and revealing again the gapless character, that is in agreement with the LAPW results . "
[Show abstract][Hide abstract] ABSTRACT: Structural, electronic and optical properties of semiconducting rhenium silicide (ReSi1.75) with various distributions of the silicon vacancies have been theoretically studied by means of ultrasoft pseudopotential and full-potential linearized augmented plane wave methods. We have found that the band dispersion is affected by vacancy positions, while the dielectric function and reflectivity display similar shapes for all considered variants, that can explain the rather scattered available experimental data on the gap value. Comparison between the calculated and ellipsometrically measured dielectric function and reflectivity on ReSi1.8 polycrystals grown by the Czochralski technique shows a good agreement.
[Show abstract][Hide abstract] ABSTRACT: The β-FeSi2 thin film has been applied in the research field of the solar cell, and the thickness of β-FeSi2 absorption layer was chosen through the experiments. However, Up to now neither the optimal thickness of β-FeSi2 absorption layer nor the relationship between the thickness of β-FeSi2 absorption layer and the solar photo wavelength has been theoretically studied. In this paper, the relationship between the thickness of the absorption layer of β-FeSi2 thin film solar cell and the solar photo wavelength is calculated and analyzed by theory. The results show that the thickness of the absorption layer of β-FeSi2 is at least 200 nm when the optical absorption efficiency of the solar energy reaches 90%, and that the optimal thickness range is from 200 nm to 250 nm, and that the optimal wavelength of the photon absorbed by β-FeSi2 thin film solar cell is from 0.46 μm–0.6 μm. Furthermore, two formulas are put forward to indicate the relationship between the thickness of the absorption layer of β-FeSi2 thin film solar cell and the solar photo wavelength. The thickness of the absorption layer of β-FeSi2 thin film solar cell increases linearly with the solar photo wavelength within the optimal photo wavelength. The formulas provide a reliable theoretical basis of determining the thickness of the β-FeSi2 thin film in the solar cell.
Chinese Journal of Mechanical Engineering 03/2012; 25(2). DOI:10.3901/CJME.2012.02.315 · 0.60 Impact Factor