Search results for "PEROVSKITE"

Quantum chemical modelling of perovskite solid solutions

2000

In line with our previous study (Eglitis R I et al 1998 J. Phys.: Condens. Matter 10 6271) for a single Nb impurity and Nb clusters in KTaO3 we present here the results of calculations for a series of perovskite KNbx Ta 1−x O3 (KTN) solid solutions (x = 0, 0.125, 0.25, 0.75, and 1). The quantum chemical method of the intermediate neglect of the differential overlap (INDO) combined with the large unit cell (LUC) periodic model is used. According to the INDO calculations, Nb impurity becomes off-centre in KTaO3 already at the lowest studied Nb concentration. Its off-centre displacement is in a good agreement with XAFS measurements. We compare our results with previous FP-LMTO calculations. Pe…

Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study

2014

Abstract La 1 − x Sr x Co 0.25 Fe 0.75 O 3 − δ is known as one of the best cathode materials for permeation membranes and solid oxide fuel cells. Optimization of its chemical composition is a challenging problem. One of the key properties is concentration of oxygen vacancies, which is controlled by their formation energies. Ab initio calculations were employed in order to study the formation of oxygen vacancies in La 1 − x Sr x Co 0.25 Fe 0.75 O 3 − δ perovskites by varying the Sr content from x = 12.5% to 50%. The formation energies were obtained for different stoichiometries as functions of temperature and oxygen partial pressure. For this purpose we calculated the phonon frequencies in t…

Phosphine Oxide Derivative as a Passivating Agent to Enhance the Performance of Perovskite Solar Cells

2021

Defects of metal-halide perovskites detrimentally influence the optoelectronic properties of the thin film and, ultimately, the photovoltaic performance of perovskite solar cells (PSCs). Especially, defect-mediated nonradiative recombination that occurs at the perovskite interface significantly limits the power conversion efficiency (PCE) of PSCs. In this regard, interfacial engineering or surface treatment of perovskites has become a viable strategy for reducing the density of surface defects, thereby improving the PCE of PSCs. Here, an organic molecule, tris(5-((tetrahydro-2H-pyran-2-yl)oxy)pentyl) phosphine oxide (THPPO), is synthesized and introduced as a defect passivation agent in PSC…

Doped Lanthanum Ferrite Perovskites: Promising Materials for Photocatalytic Applications

2016

LaFeO3 perovskites both bare and containing 5 to 40 mol% of Cu(II) substituting Fe(III) have been prepared by the citrate auto-combustion synthesis method and used as heterogeneous photocatalysts for the degradation of 2-propanol in gas-solid regime under simulated solar light irradiation. The bare LaFeO3 resulted inactive, however the Cu(II) containing perovskite oxidized 2-propanol to propanone and eventually to CO2 and H2O. The most acive material resuted to be those with a 20% of Cu. Cu doping decreases the unit cell volume, and increases the distortion of (Fe/Cu)O6 octahedra, thus moving towards a configuration with four longer and two shorter bond lengths.

Preparation, Characterisation and Photocatalytic activity of SrTiO3 based Perovskites.

2014

Experimental and theoretical studies of polaron optical properties in KNbO3 perovskite

2004

Time-resolved absorption and luminescence spectra have been measured in KNbO3 perovskite crystals after pulsed band-gap excitation by 200 fs laser pulses and 10 ns electron pulses. Quantum chemical calculations using the large unit cell periodic model support the interpretation of the observed transient absorption bands at 0.8 and 1.1 eV as the self-trapped electron polarons and bound hole polarons, respectively. The activation energy for the 2.2 eV green luminescence quenching is 0.05 eV. We suggest that the short lifetime (,15 ns) of the luminescence at RT is caused by the radiative recombination of nearest electron and hole polarons. q 2003 Elsevier Ltd. All rights reserved.

Delayed Luminescence in Lead Halide Perovskite Nanocrystals

2017

The mechanism responsible for the extremely long photoluminescence (PL) lifetimes observed in many lead halide perovskites is still under debate. While the presence of trap states is widely accepted, the process of electron detrapping back to the emissive state has been mostly ignored, especially from deep traps as these are typically associated with nonradiative recombination. Here, we study the photophysics of methylammonium lead bromide perovskite nanocrystals (PNCs) with a photoluminescence quantum yield close to unity. We show that the lifetime of the spontaneous radiative recombination in PNCs is as short as 2 ns, which is expected considering the direct bandgap character of perovskit…

Structural characterization of bulk and nanoparticle lead halide perovskite thin films by (S)TEM techniques.

2019

Lead halide (APbX3) perovskites, in polycrystalline thin films but also perovskite nanoparticles (NPs) has demonstrated excellent performance to implement a new generation of photovoltaic and photonic devices. The structural characterization of APbX3 thin films using (scanning) transmission electron microscopy ((S)TEM) techniques can provide valuable information that can be used to understand and model their optoelectronic performance and device properties. However, since APbX3 perovskites are soft materials, their characterization using (S)TEM is challenging. Here, we study and compare the structural properties of two different metal halide APbX3 perovskite thin films: bulk CH3NH3PbI3 prep…

Radiative and non-radiative losses by voltage-dependent in-situ photoluminescence in perovskite solar cell current-voltage curves

2020

Abstract The rapid development of perovskite solar cells has been based on improvements in materials and device architectures, yet further progress towards their theoretical limit will require a detailed study of the main physical processes determining the photovoltaic performance. Luminescence can be a key parameter for this purpose, as it directly assesses radiative recombination. We present steady-state absolute photoluminescence of an operating device at varying voltages as a tool to study the loss mechanisms in perovskite devices. The calibration to absolute photon numbers gives access to the variation of the relative radiative/non-radiative recombination weighted along the measured po…

Tunable luminescent lead bromide complexes

2020

Lead halides are used extensively to prepare perovskite-based devices but it is less known that lead halides can also form luminescent complexes in solvents. Using polyethylene glycol as a solvent, a lead bromide complex with a photoluminescence quantum yield over 20% is obtained and the photoluminescence peak can be shifted around 50 nm with different alkylammonium bromides.