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International audience; Un-doped, Zn-doped, and Al–Zn co-doped CdO thin films were deposited onto glass substrates at 350 °C by spray pyrolysis. X-ray diffraction (XRD) analysis was conducted to investigate the structural properties of the films. The XRD patterns confirmed that all the films crystallize in a cubic structure and that the addition of Zn and Al did not alter the CdO crystal structure. Energy-dispersive X-ray spectroscopy analysis further confirmed the successful incorporation of Zn and Al into the CdO films. Theoretical calculations based on first-principles were performed, and crystallographic information files (CIF) were obtained for optimized theoretical supercells in space group Pm3-m. The CIF files were used as input for experimental XRD spectra Rietveld refinement, to determine the Wyckoff positions of the dopants and their occupation rates. The optical properties of the films were characterized using transmittance measurements in the wavelength range of 300–1700 nm. The optical data indicated an increase in the average transmittance from 60 to 70% within the wavelength range of 600–1700 nm upon Al–Zn co-doping. The estimated direct optical band gap of the un-doped, doped, and co-doped CdO thin films is varied between 2.41 and 2.50 eV. All the samples exhibited n-type conductivity with low electrical resistivity of about 1.32 × 10–4 Ω⋅cm. Co-doped CdO thin films with 1% Al and 3% Zn exhibited higher carrier concentration (4.39 × 10+20 cm−3) than the other samples.

TM (TM = Sn, Al) doped and co-doped CdO thin films were deposited by spray pyrolysis technique on glass substrate at temperature 350 ˚C. The effect of TM doping and co-doping on the structural, morphological, optical, and electrical properties of CdO thin films was investigated. The obtained films are crystallized in the cubic structure and oriented along the preferential (111) crystallographic plane. The average optical transmittance reaches 79% in the visible range for Sn doped CdO films and 74% for Al-Sn co-doped films. The gap values of the obtained samples are between 2.29 and 2.49 eV. All the deposited films exhibit n-type conductivity with a low electrical resistivity of 7.85.10-4 Ω.cm obtained for Al doped CdO films.

International audience; (SnS)m(Sb2S3)n thin films were prepared by thermal evaporation using the glancing angle deposition technique (GLAD). The incident angle between the particle flux and the normal to the substrate was fixed at 80°. The Raman and XRD characterization revealed the amorphous character of the films due to the columnar structure as shown by the SEM characterization and AFM analysis. A strong change of the surface morphology of the films was observed and it depends on the composition. Optical properties were extracted from transmittance T and reflectance R spectra. (SnS)m(Sb2S3)n thin films exhibit high absorption coefficients (104–2 × 105 cm−1) in the visible range and the higher values were obtained for Sn3Sb2S6 and it has the highest photocurrent values. The direct band gap (Eg dir) was in the range 2.11–1.67 eV. The refractive indices are calculated from optical transmittance spectra of the films. The Sn3Sb2S6 sample exhibits a lower refractive index. All the dispersion curves of refractive index match well with the Cauchy dispersion formula and they were analyzed using Wemple-DiDomenico model. The Bruggeman effective medium approximation EMA was used to calculate the packing density of different compositions, and SnSb4S7 sample has the highest value. The so-called Verdet coefficient was evaluated from refractive index dispersion, and it was enhanced near the band gap.

In this paper we focus on the novel solar material, namely cubic TiO2. The full potential linearized augmented plane wave method in combination with the local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. We calculated structural parameters, elastic constants, wave velocities and thermal properties of the material assuming the fluorite structure. The obtained values were in good agreement with the available theoretical and experimental data. Moreover, the pressure and temperature dependences of the bulk modulus, Debye temperature, Heat capacity and linear expansion coefficient have been addressed for the first time.

We have performed R&D project on methanol synthesis from CO2 and hydrogen in order to contribute to CO2 mitigation. High-performance Cu/ZnO based multicomponent catalysts were developed. The roles of metal oxides contained in Cu/ZnO-based catalysts were classified into two categories: (1) Al2O3 or ZrO2 improves the dispersion of copper particles in the catalyst; (2) Ga2O3 or Cr2O3 increases the activity per unit copper surface area of the catalyst. The long-term stability of Cu/ZnO-based catalysts during methanol synthesis from CO2 and hydrogen was improved by adding a small amount of silica to the catalysts. Silica added to the catalysts suppressed the crystallization of ZnO contained in the catalysts. The catalysts were found to be highly active and extremely stable in methanol synthesis from CO2 and hydrogen. In the next step, a bench plant with a capacity of 50 kg day−1 of CH3OH, which was equipped with facilities for recycling unreacted gases and gaseous products, was successfully operated. The purity of crude methanol produced was 99.9 wt%, whereas the purity of crude methanol produced from syngas in a present-day commercial plant was reported as 99.6 wt%.

The development of optically transparent, electrically conductive oxides (TCOs) is relevant to a broad range of optoelectronic applications. The design of new TCOs and the optimization of existing ones require powerful modeling tools and algorithms that would be able to handle the multi-objective nature of the problem. Here we present a new approach that merges TCO physics to multi-objective evolutionary optimization algorithms. In contrast to conventional figure-of-merit relations, our approach discards any weighting-induced bias and hence provides accurate information on the material's performance. Moreover, it allows identifying optimization guidelines for many TCO structures. We show that once we envisage a device application (e.g. thin film solar cells) the analysis of the calculated Pareto-optimal set by data clustering techniques yields essential information on performance enhancement. Our approach opens the way towards multicriteria design of optoelectronic materials and devices.