Search results for "PEROVSKITE"
showing 10 items of 458 documents
Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures
2022
We acknowledge the financial support from the funder—Latvian Council of Science. The funding number is: Grant No. LZP-2020/1-0345. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence, has received funding from the European Unions Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART-2.
Semi-Empirical Calculations of Hole Polarons in MgO and KNbO3 Crystals
1998
The semi-empirical quantum chemical INDO method has been used for cluster and large unit cell calculations of hole polarons bound to a cation vacancy in highly ionic MgO and partly covalent perovskite KNbO 3 . In both cases a hole is well localized on an oxygen atom displaced towards the vacancy. The calculated optical and thermal ionization energies for V - and V 0 centers are in excellent agreement with experimental data for MgO. In KNbO 3 we predict the existence of one-site and two-site (molecular) polarons with close absorption energies (1 e V). The relevant experimental data are discussed.
Modeling of defects and surfaces in perovskite ferroelectrics
2002
The results of electronic structure calculations for different terminations of SrTiO3 (100) and (110) perovskite thin films are discussed. These calculations are based on the ab initio Hartree-Fock (HF) method and Density Functional Theory (DFT). Results are compared with previous ab initio plane-wave LDA and classical Shell Model (SM) calculations. Calculated considerable increase of the Ti – O chemical bond covalency nearby the surface is confirmed by experimental data. Our quantum chemical calculations performed by means of the intermediate neglect of differential overlap (INDO) method confirm the existence of self-trapped electrons in KNbO3, KTaO3 and BaTiO3 crystals. The relevant latti…
Defects in yttrium aluminium perovskite and garnet crystals: atomistic study
2000
Native and impurity point defects in both yttrium aluminium perovskite (YAP) and garnet (YAG) crystals are studied in the framework of the pair-potential approximation coupled with the shell model description of the lattice ions. The calculated formation energies for native defects suggest that the antisite disorder is preferred over the Frenkel and Schottky-like disorder in both YAP and YAG. The calculated values of the distortion caused by the antisite YAl x in the lattice turn out to be in an excellent agreement with the EXAFS measurements. In non-stoichiometric compounds, the calculated reaction energies indicate that excess Y2 O3 or Al2 O3 is most likely to be accommodated by the forma…
Nontemplate Synthesis of CH3NH3PbBr3 Perovskite Nanoparticles
2014
To date, there is no example in the literature of free, nanometer-sized, organolead halide CH3NH3PbBr3 perovskites. We report here the preparation of 6 nm-sized nanoparticles of this type by a simple and fast method based on the use of an ammonium bromide with a medium-sized chain that keeps the nanoparticles dispersed in a wide range of organic solvents. These nanoparticles can be maintained stable in the solid state as well as in concentrated solutions for more than three months, without requiring a mesoporous material. This makes it possible to prepare homogeneous thin films of these nanoparticles by spin-coating on a quartz substrate. Both the colloidal solution and the thin film emit l…
Amplified Spontaneous Emission Properties of Solution Processed CsPbBr3 Perovskite Thin Films
2017
Metal halide perovskites are currently emerging as highly promising optoelectronic materials. It has been recently demonstrated that fully inorganic solution processed CsPbBr3 perovskite thin films show good electroluminescence properties combined with high thermal stability. In this work, we investigate in details the amplified spontaneous emission (ASE) properties of CsPbBr3 perovskite thin films, as a function of the temperature and the trap density, modified by changing the CsBr-PbBr2 precursor concentration. ASE is observed in samples from both CsBr-rich solution (low trap density) and equimolar solution (higher trap density), up to about 150 K, with a minimum threshold of 26 and 29 mu…
Mechanisms of Spontaneous and Amplified Spontaneous Emission in CH3NH3PbI3 Perovskite Thin Films Integrated in an Optical Waveguide
2020
In this paper, the physical mechanisms responsible for optical gain in ${\mathrm{CH}}_{3}{\mathrm{NH}}_{3}{\mathrm{Pb}\mathrm{I}}_{3}$ (MAPI) polycrystalline thin films are investigated experimentally and theoretically. Waveguide structures composed by a MAPI film embedded in between PMMA and silica layers are used as an efficient geometry to confine emitted light in MAPI films and minimize the energy threshold for amplified spontaneous emission (ASE). We show that photogenerated exciton density at the ASE threshold is as low as $(2.4\ensuremath{-}12)\ifmmode\times\else\texttimes\fi{}{10}^{16}\phantom{\rule{0.1em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$, which is below the Mott transition den…
Single-Exciton Amplified Spontaneous Emission in Thin Films of CsPbX3 (X = Br, I) Perovskite Nanocrystals
2019
CsPbX3 perovskite nanocrystals (PNCs) have emerged as an excellent material for stimulated emission purposes, with even more prospective applications than conventional colloidal quantum dots. However, a better understanding of the physical mechanisms responsible for amplified spontaneous emission (ASE) is required to achieve more ambitious targets (lasing under continuous wave optical or electrical excitation). Here, we establish the intrinsic mechanisms underlying ASE in PNCs of three different band gaps (CsPbBr3, CsPbBr1.5I1.5, and CsPbI3). Our characterization at cryogenic temperatures does not reveal any evidence of the biexciton mechanism in the formation of ASE. Instead, the measured …
Amplified Spontaneous Emission in Thin Films of CsPbX3 Perovskite Nanocrystals
2019
During the last years, Metal Halide Perovskites (MHPs) have attracted special attention as an efficient conversion films for photovoltaics, or excellent gain media to construct optical sources. In spite of the fact that most of the works have been focussed on CH 3 NH 3 PbX 3 (X=Cl, Br, I) polycrystalline thin films, MHP can be also synthesized as colloidal nanocrystals. In particular, caesium lead halide perovskite CsPbX 3 nanocrystals (NCs) revealed extraordinary properties for optoelectronics. With a high quantum yield of emission (>90%) at room temperature and linewidths less than 100 meV, CsPbX 3 NCs have demonstrated favourable characteristics for active photonics. Indeed, thin films o…
Amplified spontaneous emission in thin films of quasi-2D BA3MA3Pb5Br16 lead halide perovskites
2021
Quasi-2D (two-dimensional) hybrid perovskites are emerging as a new class of materials with high photoluminescence yield and improved stability compared to their three-dimensional (3D) counterparts. Nevertheless, despite their outstanding emission properties, few studies have been reported on amplified spontaneous emission (ASE) and a thorough understanding of the photophysics of these layered materials is still lacking. In this work, we investigate the ASE properties of multilayered quasi-2D BA3MA3Pb5Br16 films through the dependence of the photoluminescence on temperature and provide a novel insight into the emission processes of quasi-2D lead bromide perovskites. We demonstrate that the …