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By x-ray powder diffraction and the Rietveld refinement method, the atomic positions in CuInSe2 were determined for compositions close to stoichiometry. The Se position, x(Se), was found to be correlated to the Cu content. According to a model proposed by Jaffe and Zunger [Phys. Rev. B 29, 1882 (1984)], changes in x(Se) induce a variation in the optical band gap, Eg. This could explain the spread in energy gap, Eg, found by many authors for this compound. The increase in the lattice parameter, a, correlated with the difference between the energy dispersive analysis of x rays and x-ray diffraction determined Cu contents, suggests the presence of a fraction of Cu atoms as interstitials.

The dielectric function ͑͒ of polycrystalline bulk samples of the quaternary chalcopyrite semiconductors Ag 1−x Cu x InSe 2 with x = 0.0, 0.2, 0.4, 0.6, 0.8, 1.0 has been determined by spectroscopic ellipsometry in the energy range from 0.5 to 4.7 eV at room temperature. Accurate values of refractive indices n and extinction coefficients k representative of bulk materials are obtained from the data. The value of the main energy gap is very sensitive to the composition and varies from 1.225 to 1.009 eV as x increases ͑Cu content͒. The structures observed in ͑͒ have been analyzed by fitting the numerically differentiated experimental spectrum ͑second derivative͒ to analytical line shapes. As a result, the energies corresponding to different electronic transitions have been determined as a function of the composition, and they have been identified within the electronic band structure of chalcopyrites.

We report on the high-resolution structure analysis of In2S3 powder with monochromatic synchrotron light in the temperature range between 300 and 1300 K. Three modifications could be identified with the two phase transitions taking place at 717 K and above 1049 K. Crystal structure parameters and their temperature dependence for all three phases were extracted from the diffraction data by Rietveld refinement.