Search results for " Perovskites."
showing 10 items of 26 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.
Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites
2018
This work was supported by the Latvian Council of Science Grant No. 374/2012 and the Latvian National Research Program IMIS2. Many stimulating discussions with D. Vanderbilt, K.M. Rabe, M. Rohlfing, E. Heifets, J. Maier, G. Borstel and E.A. Kotomin are greatly acknowledged.
Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces
2020
We performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surfaces using first-principles calculations. According to the ab initio calculation results, all ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface upper-layer atoms relax inwards towards the crystal bulk, all second-layer atoms relax upwards and all third-layer atoms, again, relax inwards. The ReO2-terminated ReO3 and ZrO2-terminated SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface band gaps at the &Gamma
Effects of Mn doping on dielectric properties of ferroelectric relaxor PLZT ceramics
2017
This work has been supported by Latvian state research program IMIS2 .
Toward a new hybrid proton conductor: lanthanum niobate layered perovskites as a source of tailorable surfaces
2014
The modification of metal oxide surfaces with organic moieties has been widely studied as a method of preparing organic-inorganic hybrid materials for various applications. Among inorganic oxides, the ion-exchangeable layered perovskites [1], materials composed by perovskite-like slabs and intercalated cations, stimulated authors’ interest in reason of some encouraging electronic and reactive properties. In particular it is well known that the interlayer surface of such materials in their protonated form can be easily functionalized with organic groups (such as alcohols [2-3] or organophosphonic acids [4]) thus allowing the production of stable hybrid materials with new electronic and react…
Cu-substituted lanthanum ferrite perovskites: Preparation, characterization and photocatalytic activity in gas-solid regime under simulated solar lig…
2016
Lanthanum orthoferrites LaFeO3 nanopowders doped with 20 mol% of Sr and 0-10-20 mol% of Cu were prepared by citrate auto-combustion synthesis and investigated in terms of crystal structure, morphology, surface area and optical properties by using several characterization techniques. The band gap energy values were found to range from 2.35 eV for LaFeO3 to 1.86 eV for the samples with the highest content of copper, this trend reflects the decrease of the particle size. All powders showed photocurrent response, the highest photocurrent was obtained for undoped orthoferrite calcined at 600°C. Their physical-chemical properties were related to photoelectrochemical behaviour. The the position of…
First-principles calculations of iodine-related point defects in CsPbI3
2019
Many thanks to A. Lushchik, A. Popov and R. Merkle for numerous fruitful discussions. This study was partly supported by the Latvian Council for Science (grant LZP-2018/1-0147 to EK). R.A.E acknowledges the assistance of the University Computer Center of Saint-Petersburg State University for high-performance computations.
Mechanochemical Synthesis of Sn(II) and Sn(IV) Iodide Perovskites and Study of Their Structural, Chemical, Thermal, Optical and Electrical Properties
2019
Phase‐pure CsSnI3, FASnI3, Cs(PbSn)I3, FA(PbSn)I3 perovskites (FA = formamidinium = HC(NH2)2+) as well as the analogous so‐called vacancy‐ordered double perovskites Cs2SnI6 and FA2SnI6 are mechanochemically synthesized. The addition of SnF2 is found to be crucial for the synthesis of Cs‐containing perovskites but unnecessary for hybrid ones. All compounds show an absorption onset in the near‐infrared (NIR) region, which makes them especially relevant for photovoltaic applications. The addition of Pb(II) and SnF2 is crucial to improve the electronic properties in 3D Sn(II)‐based perovskites, in particular their charge carriers mobility (≈0.2 cm2 Vs−1) which is enhanced upon reduction of the …
Charge Transport Layers Limiting the Efficiency of Perovskite Solar Cells: How To Optimize Conductivity, Doping, and Thickness
2019
Perovskite solar cells (PSCs) are one of the main research topics of the photovoltaic community; with efficiencies now reaching up to 24%, PSCs are on the way to catching up with classical inorganic solar cells. However, PSCs have not yet reached their full potential. In fact, their efficiency is still limited by nonradiative recombination, mainly via trap-states and by losses due to the poor transport properties of the commonly used transport layers (TLs). Indeed, state-of-the-art TLs (especially if organic) suffer from rather low mobilities, typically within 10(-5) and 10(-2) cm(-2) V-1 s(-1), when compared to the high mobilities, 1-10 cm(-2) V-1 s(-1), measured for perovskites. This work…
Large area perovskite light-emitting diodes by gas-assisted crystallization:
2019
Halide perovskites have been gaining considerable attention recently for use in light-emitting applications, due to their bandgap tunability, color purity and low cost fabrication methods. However, current fabrication techniques limit the processing to small-area devices. Here, we show that a facile N 2 gas-quenching technique can be used to make methylammonium lead bromide-based perovskite light-emitting diodes (PeLEDs) with a peak luminance of 6600 cd m −2 and a current efficiency of 7.0 cd A −1 . We use this strategy to upscale PeLEDs to large-area substrates (230 cm 2 ) by developing a protocol for slot-die coating combined with gas-quenching. The resulting large area devices (9 device…