Raman spectra of CulnSwSe(l-,, mixed crystals are reponed. The dependence of the mode frequencies on lhe composition is studied. Two-mode behaviour is observed for the higherfrequency phonons. One-mode behaviour is found for the low-frequency modes corresponding to the zone-edge acoustic phonons of zincblende.Solid solutions of CuInSbSez(l-z) type are considered as an alternative for CuInSe;? as an absorber in thin-film solar cells [l]. They crystallize in the chalcopyrite structure over the whole composition range. The band gap varies from 1.04 eV for CuInSe;? to 1.53 eV for CuInSz. To our knowledge no data on the lattice dynamics of this system have been
The x-ray absorption near edge structure (XANES) of selenium is investigated
in the crystals with compositions from the pseudobinary cut line
Cu2Se-In2Se3. This includes CuInSe2, indium-rich ternary compounds (Cu2In4Se7,
CuIn3Se5, CuIn5Se8, CuIn7Se11) and α-In2Se3. The absorption at the K and
L3/L2
edges of selenium has been measured using synchrotron radiation. Two
theoretical approaches are used to the interpretation of the experimental
data: the band structure calculation and the real-space multiple-scattering
(RSMS) method. In the first one, the angular momentum projected densities of
states at Se sites are calculated for CuInSe2 and α-In2Se3 for the energies up
to 17 eV above the conduction band minimum by the LMTO-ASA method. The RSMS
approach represented by the FEFF8 code is used to calculate the XANES spectra
for the phases with tetragonal symmetry. Clusters up to 160 atoms are used in
the calculations. The influence of different structural factors on the
selenium XANES is studied.
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