National Institute Of Materials Physics - Romania

We propose a numerical procedure consisting of a simplified physical model and a numerical method with the aim of optimizing the performance parameters of dye-sensitized solar cells (DSSCs). We calculate the real rate of absorbed photons (in the dye spectral range) G(real)(x) by introducing a factor beta < 1 in order to simplify the light absorption and reflection on TCO electrode. We consider the electrical transport to be purely diffusive and the recombination process only to occur between electrons from the TiO2 conduction band and anions from the electrolyte. The used numerical method permits solving the system of differential equations resulting from the physical model. We apply the proposed numerical procedure on a classical DSSC based on Ruthenium dye in order to validate it. For this, we simulate the J-V characteristics and calculate the main parameters: short-circuit current density J(sc), open circuit voltage V-oc, fill factor FF, and power conversion efficiency eta. We analyze the influence of the nature of semiconductor (TiO2) and dye and also the influence of different technological parameters on the performance parameters of DSSCs. The obtained results show that the proposed numerical procedure is suitable for developing a numerical simulation platform for improving the DSSCs performance by choosing the optimal parameters.

The structure of GeSiO films resulted from deposition and annealing conditions draws their electrical behaviour. GeSiO films prepared either by magnetron sputtering or sol-gel method and subsequently annealed are formed of Ge nanocrystals and/or amorphous Ge nanoparticles embedded in amorphous SiO2 matrix. Firstly, the size effect which is the main effect in these systems produces specific quantum confinement energy levels in the enlarged forbidden energy band gap in nanocrystals. Secondly, these films are percolative systems, so that the main conduction mechanisms which govern the electrical behaviour are the tunnelling and hopping between neighbouring Ge nanocrystals or amorphous nanoparticles. Accordingly, the charge transport is strongly determined by the structure and morphology of films.

Aerobic oxidative condensation of benzylamine to N-benzylidenebenzylamine was carried out on new gold-based catalysts using as support bimodal UVM-7-like mesoporous silica containing Ni and Ce (or Sn) as oxide nanodomains partially embedded inside the mesoporous UVM-7 silica walls. These nanodomains acted as effective and stable inorganic anchors favoring the nucleation, growth and stability of supported gold particles. Following the atrane method ( a "one-pot" strategy able to harmonize the hydrolytic reactivity of different heteroelements through the use of complexes containing triethanolamine-derived ligands (atranes) as precursors) the stability of the oxide nanodomains during oxidation and thermal treatments was ensured. The catalysts were prepared using a two-step synthesis in which gold was incorporated through impregnation of previously synthesized bimodal porous silicas containing different heteroelements trapped by the silica mesostructure. The versatility of the preparative approach allowed the high surface area and accessibility of mesoporous silica and also an easy and homogeneous inclusion of heteroelements in one pot. Aerobic oxidative condensation of benzylamine on these catalysts occurred selectively only with the formation of N-benzylidenebenzylamine. While selectivity was total, the productivities (mol(product) g(cat)(-1) h(-1)) varied in a wide range as a function of catalyst composition (chemical composition and atomic ratios of the constitutive support elements). The catalytic behavior was merely controlled by the size of gold particles, but the support also exerts an influence. The best results were obtained on the mesoporous Au/Ce-60-Ni-10-UVM-7 catalyst having a 0.97( wt.%) gold content ( in the form of nanoparticles of ca. 4 nm) and preserving a relatively high surface area ( 566 m(2) g(-1)) and pore volume ( 0.91 cm(3) g(-1)). The comparison with the individual or bicomponent catalysts led to the conclusion of a cooperative interaction between the catalyst components. However, gold itself exhibits a higher activity than the promoters or co-catalysts (i.e. phases containing Ni and/or Ce).

New findings on the formation and annealing of interstitial boron-interstitial oxygen complex (BiOi) in p-type silicon are presented. Different types of n(+)-p structures irradiated with electrons and alpha-particles have been used for DLTS and MCTS studies. Electronic excitation essentially changes the formation rate of BiOi. It has been found that the increase of oxygen content slows the BiOi annealing rate down. The activation energy of the BiOi dissociation has been determined and it was found that germanium doping does not change the activation energy.

We report on structure-property relationships in Pr-doped CeO2 and ZrO2 using X-ray diffraction (XRD), Raman, UV to Vis Diffuse Reflectance (DR-UV/Vis), X-ray Photoelectron (XPS), and luminescence (PL) spectroscopies. Both 3+ and 4+ valence states of Pr are evidenced, irrespective of the host and calcination temperature, T (T = 500 and 1000 degrees C) with consequences on absorption, surface, vibrational and luminescence properties. Only zirconia represents a suitable host for Pr3+ luminescence. The distinct trivalent Pr centers and their excitation mechanism are identified in relation to the tetragonal and monoclinic phases of ZrO2. A near-infrared to visible up-conversion (UPC) emission of Pr3+ is observed upon excitation at 959 nm which occurs, most probably, via a two-photon excited state process. By using a multi-wavelength, time-gated excitation, the UPC process is established as phase selective, i.e. only Pr3+ located in the monoclinic sites of the mixed phase, monoclinic and tetragonal ZrO2 (T = 1000 degrees C) contribute to the UPC emission. We believe that, besides the local symmetry, a key role in phase selective UPC is played by the presence of Pr3+ low-lying 4f 5d levels. To the best of our knowledge, this is the first report of phase selective up-conversion emission in a lanthanide doped multi-phase host.

The aim of this study was to synthetize new porous nanoparticles based on methyltrimethoxysilane coated hydroxyapatite (MTHAp) for lead removal form aqueous solutions. The morphological and compositional analysis of MTHAp were investigated by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) equipped with an energy dispersive X-ray spectrometer (EDS). Removal experiments of Pb2+ ions were carried out in aqueous solutions with controlled concentration of Pb2+ at a fixed pH value of 3 and 5 respectively. After the removal experiment of Pb2+ ions from solutions, porous hydroxyapatite nanoparticles were transformed into PbMTHAp_3 and PbMTHAp_5 via the adsorption of Pb2+ ions followed by a cation exchange reaction. The X-ray diffraction spectra of PbMTHAp_3 and PbMTHAp_5 revealed that the powders, after removal of the Pb2+ ions, were a mixture of Ca2.5Pb7.5(PO4)(6) (OH) 2, Pb2Ca4(PO4)(2)(SiO4), and Ca-10(PO4)(6)(OH)(2). Our results demonstrate that the porous hydroxyapatite nanoparticles can be used as an adsorbent for removing Pb2+ ions from aqueous solutions.

Vortex pinning on natural and artificial defects is essential for large scale applications of superconducting materials. One of the most promising solutions for the creation of efficient pinning structures is to combine the strong pinning supplied by columnar defects (with the radius of the order of the superconducting coherence length) and the presence of random quenched disorder, which inhibits the detrimental vortex kink formation. A strong pinning is revealed by high values of the vortex activation energy in the magnetic relaxation process. We present a critical analysis of the interpretation of the relaxation data at long- and short time scales, by extracting the so called normalized vortex-creep activation energy. This allowed us to find the actual temperature interval for the characteristic vortex excitations in YBa2Cu3O7 films with embedded BaZrO3 nanorods 9preferentially oriented along the c axis), and to unambiguously determine the characteristic vortex pinning energy. The observed drastic change of magnetic relaxation at short time scales (attained in standard AC measurements) is attributed to a large contribution of the pinning enhanced viscosity to the vortex hopping activation energy.

Cladding waveguides have been realized in Nd:YAG by direct writing with a femtosecond-laser beam. A classical method that inscribes many tracks around the waveguide circumference with step-by-step translations of the laser medium, and a new technique in which the laser medium is moved on a helical trajectory and that delivers waveguides with well-defined walls were employed. Laser emission on the 1.06 mu m F-4(3/2)-> I-4(11/2) transition and at 1.3 mu m on the F-4(3/2)-> I-4(13/2) line was obtained under the pump with a fiber-coupled diode laser. Thus, laser pulses at 1.06 mu m with energy of 1.3 mJ for the pump at 807 nm with pulses of 12.5-mJ energy were recorded from a circular waveguide of 100-mu m diameter that was inscribed in a 5-mm long, 0.7-at.% Nd: YAG single crystal by the classical translation technique. A similar waveguide that was realized in a 5-mm long, 1.1-at.% Nd: YAG ceramic increased the 1.06-mu m laser pulse energy to 2.15 mJ for the pump pulses of 13.1-mJ energy. Furthermore, a circular waveguide of 100-mu m diameter that was inscribed in the Nd: YAG ceramic by the helical-movement method yielded pulses at 1.06 mu m with increased maximum energy of 3.2 mJ; the overall optical-to-optical efficiency was 0.24, and the laser operated with a slope efficiency of 0.29. The same device outputted laser pulses at 1.3 mu m with energy of 1.15 mJ.

Self-organization and size effects in amorphous silicon have been investigated by modelling of the structure at nanoscale. The size effect related to the disorder in silicon is treated by the free energy balance in nanometric clusters using valence force field theory. The computed structural and energetical parameters of three continuous random network (CRN) models of amorphous silicon with 2,052, 156 and 155 atoms are compared with the experimental values. In order to show the importance of the interfaces between different a-Si clusters, two networks of 200 and 205 atoms were modelled separately and then linked using an amorphous and a crystalline interface. Also the voids in the a-Si clusters are investigated.

The objective of this study was to obtain nanocomposites based on SWCNTs functionalized with carboxyl groups and doxorubicin (DOX) as a chemotherapeutic drug through covalent bonds formed by carboxyl groups from SWCNTs and amino groups from DOX. The formation of these nanocomposites was proved by using different characterization methods like Fourier transform Infrared spectroscopy and X-ray photoelectron spectroscopy (XPS). Also thermogravimetrical analysis was employed to study the thermal behavior of our nanocomposites. X-ray diffraction and Raman spectroscopy revealed that the surface was modified by the covalent bonding of DOX to SWCNTs. The in vitro drug release was studied by using UV-VIS Spectroscopy.