Neutron powder diffraction study of the phase transitions in deuterated methylammonium lead iodide

We report the results of a neutron powder diffraction study of the phase transitions in deuterated methylammonium lead iodide, with a focus on the system of orientational distortions of the framework of PbI6 octahedra. The results are analysed in terms of symmetry-adapted lattice strains and normal mode distortions. The higher-temperature cubic–tetragonal phase transition at 327 K is weakly discontinuous and nearly tricritical. The variations of rotation angles and spontaneous strains with temperature are consistent with a standard Landau theory treatment. The lower-temperature transition to the orthorhombic phase at 165 K is discontinuous, with two systems of octahedral rotations and internal distortions that together can be described by five order parameters of different symmetry. In this paper we quantify the various symmetry breaking distortions and their variation with temperature, together with their relationship to the spontaneous strains, within the formalism of Landau theory. A number of curious results in the low-temperature phase are identified, particularly regarding distortion amplitudes that decrease rather than increase with lowering temperature.

Phase Properties of Different HfO2 Polymorphs: A DFT-Based Study

Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in the field of semiconductor integrated circuits. For HfO2, several crystal structures are possible, with different properties which can be difficult to describe in detail from an experimental point of view. In this study, a detailed computational approach has been shown to present a complete analysis of four HfO2 polymorphs, outlining the intrinsic properties of each phase on the basis of atomistic displacements. Methods: Density functional theory (DFT) based methods have been used to accurately describe the chemical physical properties of the polymorphs. Corrective Hubbard (U) semi-empirical terms have been added to exchange correlation energy in order to better reproduce the excited-state properties of HfO2 polymorphs. Results: the monoclinic phase resulted in the lowest cohesive energy, while the orthorhombic showed peculiar properties due to its intrinsic ferroelectric behavior. DFT + U methods showed the different responses of the four polymorphs to an applied field, and the orthorhombic phase was the least likely to undergo point defects as oxygen vacancies. Conclusions: The obtained results give a deeper insight into the differences in excited states phenomena in relation to each specific HfO2 polymorph.

Impact of Machining and Phase Composition Change of Titanium Alloyed with Molybdenum

The titanium samples alloyed with molybdenum and aluminum are used to conduct full high-precision X-ray experiments enabling to determine the characteristic of the atomic interrelations - the unit cell dimension, and to establish the phase components of the doped single crystal. An orthorhombic phase is found, the volume of which increases after the deformation impact.

Спектры пропускания монокристаллов гибридных перовскитов MAPbI-=SUB=-3-=/SUB=- вблизи края фундаментального поглощения

The paper presents the transmission spectra of hybrid perovskite MAPbI3 single crystals near the fundamental absorption edge in a wide temperature range. The absorption coefficient α of the single crystal samples is estimated at a temperature T = 150 K for the light with a photon energy E = 1.6 eV and at T = 40 K for E = 1.8 eV. The obtained values turned out to be several orders of magnitude smaller than the values of α for thin-film samples known from the literature. A sharp shift of the fundamental absorption edge by ~ 100 meV was observed at a temperature T1 = 160 K of the structural phase transition from the tetragonal to the orthorhombic phase. The temperature hysteresis of the shift of the fundamental absorption edge near T1 was recorded, which is characteristic of a first-order phase transition.

Improved polarization and endurance in ferroelectric Hf0.5Zr0.5O2 films on SrTiO3(110)

The metastable orthorhombic phase of Hf0.5Zr0.5O2 (HZO) can be stabilized in thin films on La0.67Sr0.33MnO3 (LSMO) buffered (001)-oriented SrTiO3 (STO) by an intriguing epitaxy that results in (111)-HZO oriented growth...

Photocatalytic Activity of Nanocoatings Based on Mixed Oxide V-TiO2 Nanoparticles with Controlled Composition and Size

V-TiO2 photocatalyst with 0 ≤ V ≤ 20 mol% was prepared via the sol–gel method based on mixed oxide titanium–vanadium nanoparticles with size and composition control. The mixed oxide vanadium–titanium oxo-alkoxy nanonoparticles were generated in a chemical micromixing reactor, coated on glass beads via liquid colloid deposition method and underwent to an appropriate thermal treatment forming crystallized nanocoatings. X-ray diffraction, Raman, thermogravimetric and differential thermal analyses confirmed anatase crystalline structure at vanadium content ≤ 10 mol%, with the cell parameters identical to those of pure TiO2. At a higher vanadium content of ~20 mol%, the material segregation began and orthorhombic phase of V2O5 appeared. The crystallization onset temperature of V-TiO2 smoothly changed with an increase in vanadium content. The best photocatalytic performance towards methylene blue decomposition in aqueous solutions under UVA and visible light illuminations was observed in V-TiO2 nanocoatings with, respectively, 2 mol% and 10 mol% vanadium.

Kinetics and Adsorption Model of Methylene Blue on [email protected] Nanoplate Composite

[email protected] nanoplate composite adsorbents were prepared in a simple acid precipitation method at room temperature. The [email protected] nanoplate composite adsorbents were characterized by X-ray powder diffraction, micro-Raman spectroscopy, Fourier transform infrared spectra, scanning electron microscopy and UV-vis diffuse reflectance spectroscopy. The results show that the orthorhombic-phase WO3.H2O nanoplates with dimensions of [Formula: see text][Formula: see text]nm3 were successfully composited with g-C3N4. The methylene blue dye generation activity of these adsorbents was evaluated. The kinetics and absorption model of [email protected] nanoplate composite adsorbents were further studied.

Fast growth of pure V2O5 nanoparticles by low-cost hydrothermal process

Vanadium pentoxide (V2O5) nanorods were successfully grown through an easy, quick and clean hydrothermal method using vanadium oxide sols (V2O5.1,6H2O) as precursor. Structurals studies based on the X-ray diffraction and Raman spectroscopy revealed that the synthesized nanomaterials are pure divanadium pentoxide with an orthorhombic phase. The morphological properties and the particle size of the developed V2O5 nanoparticles were investigated by scanning electron microscopy (SEM) and high resolution transmission electron microscope (HRTEM). The results show that the as-grown samples consist of a large amount of one-dimensional V2O5 nanorods with the widths approximately 52 nm and the lengths are up to several hundred nanometers. The effects of different growth conditions, such as hydrothermal duration and stirring temperature of the precursor on the formation of the nanorods has been recorded. Moreover, the structural and morphological properties of the resulting nanopowders have been experimentally studied. Time-dependent experiments showed that V2O5.1,6H2O were dehydrated progressively and transformed into orthorhombic V2O5 single-crystalline nanorods. It has been established that high stirring temperature of the precursor is benefical for the formation of V2O5 nanorods and minimizes the duration time of the heat treatment. Hence the adjusted parameters (time and temperature) appears to be the key element to achieving the desired nanomaterial with defined forms.