Single-crystal structure analysis of the spinel copper pentaindium octasulphide

Thermal expansion of CuIn5S8 single crystals and the temperature dependence of their band gap

“…The unit cell parameter calculated from reflections corresponding to the scattering angle 2θ > 60° by the least squares method is a = (10.682 ± 0.005) Å. This value is in sat isfactory agreement with the results reported in [2,3].…”

“…The CuIn 5 S 8 ternary compound crystallizes in the spinel structure (space group , Fd3m) and belongs to defect semiconductors with a ~25% content of vacancies in the cation sublattice [1][2][3]. The com pound exhibits direct interband electron transitions and shows promise for the production of a number of new optoelectronic devices, e.g., high efficiency radi ation resistant solar energy converters, infrared detec tors, various types of heterojunctions, etc.…”

Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworks

“…We treated the molecule as a rigid body with a C-O distance of 1.16 Å. 25 The charges were obtained by the same DMA method described above, now using aug-cc-pVTZ basis sets allowed by the small size. The obtained values for charges are −0.30403e for C and 0.60806e for O. Interactions between CO 2 molecules were described using the atom-atom Buckingham potential (eqn (4)).…”

Electronic structure ofNaxCu1−xIn5S8compoun

“…The detailed structural description can be found elsewhere. 14,20 Here we just recalled that indium, sodium, and copper atoms are statistically distributed in the two kinds of tetrahedral sites, Td1 and Td2, referenced as to be the 4a and 4c of the space group F-43m. The unit cell is sketched in Fig.…”