| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Anta, Juan A.
Universidad Pablo de Olavide
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (13/13 displayed)
- 2022How to reconcile photovoltaic and photochromic properties in a solar cell ? Contribution of photochromic organic dyes
- 2022Ultrathin Plasma Polymer Passivation of Perovskite Solar Cells for Improved Stability and Reproducibilitycitations
- 2022Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principlescitations
- 2020Efficient modelling of ion structure and dynamics in inorganic metal halide perovskitescitations
- 2019Impedance analysis of perovskite solar cells: a case studycitations
- 2018The Role of Surface Recombination on the Performance of Perovskite Solar Cells:Effect of Morphology and Crystalline Phase of TiO 2 Contactcitations
- 2018The Role of Surface Recombination on the Performance of Perovskite Solar Cellscitations
- 2018Role of Ionic Liquid [EMIM]+[SCN]- in the Adsorption and Diffusion of Gases in Metal-Organic Frameworkscitations
- 2018The role of surface recombination on the performance of perovskite solar cells: Effect of morphology and crystalline phase of TiO 2 contactcitations
- 2017Origin and whereabouts of recombination in perovskite solar cellscitations
- 2016Vacuum template synthesis of multifunctional nanotubes with tailored nanostructured wallscitations
- 2015Molecular dynamics simulations of organohalide perovskite precursorscitations
- 2014Comparison of TiO<inf>2</inf> and ZnO solar cells sensitized with an indoline dye: Time-resolved laser spectroscopy studies of partial charge separation processescitations
Places of action
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article
Molecular dynamics simulations of organohalide perovskite precursors
Abstract
<p>The stability and desirable crystal formation of organohalide perovskite semiconductors is of utmost relevance to ensure the success of perovskites in photovoltaic technology. Herein we have simulated the dynamics of ionic precursors toward the formation of embryonic organohalide perovskite CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> units in the presence of solvent molecules using Molecular Dynamics. The calculations involved, a variable amount of Pb<sup>2+</sup>, I<sup>-</sup>, and CH<sub>3</sub>NH<sub>3</sub><sup>+</sup> ionic precursors in water, pentane and a mixture of these two solvents. Suitable force fields for solvents and precursors have been tested and used to carry out the simulations. Radial distribution functions and mean square displacements confirm the formation of basic perovskite crystalline units in pure pentane - taken as a simple and archetypal organic solvent. In contrast, simulations in water confirm the stability of the solvated ionic precursors, which prevents their aggregation to form the perovskite compound. We have found that in the case of a water/pentane binary solvent, a relatively small amount of water did not hinder the perovskite formation. Thus, our findings suggest that the cause of the poor stability of perovskite films in the presence of moisture is a chemical reaction, rather than the polar nature of the solvents. Based on the results, a set of force-field parameters to study from first principles perovskite formation and stability, also in the solid phase, is proposed.</p>