Search results for "init"
showing 10 items of 6629 documents
Study of the P3HT/PCBM interface using photoemission yield spectroscopy
2016
Photogeneration efficiency and charge carrier extraction from active layer are the parameters that determine the efficiency of organic photovoltaics (OPVs). Devices made of organic materials often consist of thin (up to 100nm) layers. At this thickness different interface effects become more pronounced. The electron affinity and ionization energy shift can affect the charge carrier transport across metal-organic interface which can affect the performance of the entire device. In the case of multilayer OPVs, energy level compatibility at the organic-organic interface is as important. Photoemission yield spectroscopy was used for organic-organic interface study by ionization energy measuremen…
Comparing the luminescence processes of YVO4:Eu and core-shell YVO4@YF3 nanocrystals with bulk-YVO4:Eu
2017
Abstract Comparative analysis of bulk, non-coated and core-shelled nanocrystalline YVO4:Eu was performed by means of time-resolved luminescence and VUV excitation luminescence spectroscopy techniques. Nanocrystalline YVO4:Eu samples – both as-prepared and YF3 core-shelled – have been synthesized by means of a microwave-assisted synthesis in ionic liquids, which allows to obtain 10–12 nm nanoparticles with high crystallinity. The results show noticeable differences between bulk and nanocrystalline YVO4:Eu in photoluminescence experimental data, which explains by influence of the nanocrystal surface. A YF3 core-shell layer around YVO4:Eu nanoparticles partially recovers the intensity of the E…
High pressure theoretical and experimental analysis of the bandgap of BaMoO4, PbMoO4, and CdMoO4
2019
We have investigated the origin of the bandgap of BaMoO4, PbMoO4, and CdMoO4 crystals on the basis of optical absorption spectroscopy experiments and ab initio electronic band structure, density of states, and electronic localization function calculations under high pressure. Our study provides an accurate determination of the bandgaps Eg and their pressure derivatives d E g / dP for BaMoO4 (4.43 eV, −4.4 meV/GPa), PbMoO4 (3.45 eV, −53.8 meV/GPa), and CdMoO4 (3.71 eV, −3.3 meV/GPa). The absorption edges were fitted with the Urbach exponential model which we demonstrate to be the most appropriate for thick crystals with direct bandgaps. So far, the narrowing of the bandgap of distinct PbMoO4…
Ab initio calculations of the electronic structure for Mn2+-doped YAlO3 crystals
2020
The electronic structure of Mn2+ ion substituted for the host Y atom in orthorhombic bulk YAlO3 crystals has been calculated by means of hybrid exchange-correlation functional HSE within density functional theory. The supercell approach has been used to simulate in Pbnm YAlO3 crystal the point defects, Mn-dopant and compensated the F+ center (oxygen vacancy with one trapped electron), to make unit cell neutral. Large 2 × 2 × 2 supercells of 160 atoms allow us to simulate substitutional point defect with concentration of about 3%. Mn2+ ions substituting for host Y form covalent Mn–O bonds, in opposite to the mostly ionic Y–O bond. The F center inserted to compensate the Mn2+ dopant in YAlO3 …
Ab initio calculations of structural, electronic and vibrational properties of BaTiO3 and SrTiO3 perovskite crystals with oxygen vacancies
2020
The first-principles (ab initio) computations of the structural, electronic, and phonon properties have been performed for cubic and low-temperature tetragonal phases of BaTiO3 and SrTiO3 perovskite crystals, both stoichiometric and non-stoichiometric (with neutral oxygen vacancies). Calculations were performed with the CRYSTAL17 computer code within the linear combination of atomic orbitals approximation, using the B1WC advanced hybrid exchange-correlation functional of the density-functional-theory (DFT) and the periodic supercell approach. Various possible spin states of the defective systems were considered by means of unrestricted (open shell) DFT calculations. It was demonstrated that…
X-ray diffraction Warren–Averbach mullite analysis in whiteware porcelains: influence of kaolin raw material
2018
ABSTRACTCompositional and microstructural analysis of mullites in porcelain whitewares obtained by the firing of two blends of identical triaxial composition using a kaolin B consisting of ‘higher-crystallinity’ kaolinite or a finer halloysitic kaolin M of lower crystal order was performed. No significant changes in the average Al2O3 contents (near the stoichiometric composition 3:2) of the mullites were observed. Fast and slow firing at the same temperature using B or M kaolin yielded different mullite contents. The Warren–Averbach method showed increase of the D110 mullite crystallite size and crystallite size distributions with small shifts to greater values with increasing firing temper…
Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix
2018
Abstract Strengthening of the ODS steels by Y2O3 precipitates permits to increase their operation temperature and radiation resistance, which is important in construction materials for future fusion and advanced fission reactors. Both size and spatial distribution of oxide particles significantly affect mechanical properties and radiation resistance of ODS steels. Addition of the Ti species (present also as a natural impurity atoms in iron lattice) in the particles of Y2O3 powder before their mechanical alloying leads to the formation of YTiO3, Y2TiO5, and Y2Ti2O7 nanoparticles in ODS steels. Modelling of these nanoparticle formation needs detailed knowledge of the energetic interactions be…
Impact of the molecular structure of an indandione fragment containing azobenzene derivatives on the morphology and electrical properties of thin fil…
2016
Abstract The solution casting method is low-cost processing method. Moreover, it is possible to prepare amorphous thin films by using this method, and thus, both optical quality and electrical properties could be improved in compare to polycrystalline films made by thermal evaporation in vacuum. Therefore, low-molecular-weight compounds that form amorphous structure from solution could be promising in organic electronics. In this work film morphology, molecule energy levels, and charge carrier mobility in thin films of indandione fragment containing azobenzene derivatives were studied. Deep charge carrier trapping states that drastically influenced charge carrier mobility were observed for …
Study of the thermochromic phase transition in CuMo1−xWxO4 solid solutions at the W L3-edge by resonant X-ray emission spectroscopy
2021
Abstract Polycrystalline CuMo 1 − x W x O 4 solid solutions were studied by resonant X-ray emission spectroscopy (RXES) at the W L 3 -edge to follow a variation of the tungsten local atomic and electronic structures across thermochromic phase transition as a function of sample composition and temperature. The experimental results were interpreted using ab initio calculations. The crystal-field splitting parameter Δ for the 5d(W)-states was obtained from the analysis of the RXES plane and was used to evaluate the coordination of tungsten atoms. Temperature-dependent RXES measurements were successfully employed to determine the hysteretic behaviour of the structural phase transition between t…
Reversed polarized emission in highly strained a-plane GaN/AlN multiple quantum wells
2010
The polarization of the emission from a set of highly strained $a$-plane GaN/AlN multiple quantum wells of varying well widths has been studied. A single photoluminescence peak is observed that shifts to higher energies as the quantum well thickness decreases due to quantum confinement. The emitted light is linearly polarized. For the thinnest samples the preferential polarization direction is perpendicular to the wurtzite $c$ axis with a degree of polarization that decreases with increasing well width. However, for the thickest well the preferred polarization direction is parallel to the $c$ axis. Raman scattering, x-ray diffraction, and transmission electron microscopy studies have been p…