| 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
Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites
Abstract
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds, where ion migration plays a decisive role in their formation, their photovoltaic performance and their long-term stability. Given the above-mentioned complexity, molecular dynamics simulations based on classical force fields are especially suited to study MHP properties, such as lattice dynamics and ion migration. In particular, the possibility to model mixed compositions is important since they are the most relevant to optimize the optical band gap and the stability. With this intention, we employ DFT calculations and a genetic algorithm to develop a fully transferable classical force field valid for the benchmark inorganic perovskite compositional set CsPb(BrxI1-x)3 (x = 0, 1/3, 2/3, 1). The resulting force field reproduces correctly, with a common set of parameters valid for all compositions, the experimental lattice parameter as a function of bromide/iodide ratio, the ion-ion distances and the XRD spectra of the pure and mixed structures. The simulated elastic constants, thermal conductivities and ion migration activation energies of the pure compounds are also in good agreement with experimental trends. Our molecular dynamics simulations make it possible to predict the compositional dependence of the ionic diffusion coefficient on bromide/iodide ratio and vacancy concentration. Interestingly, compared to the pure compounds, we found a significantly lower activation energy for vacancy migration and faster diffusion for the mixed perovskites. This anomalous effect helps to understand the photoinduced phase segregation observed in the mixed perovskite. The method presented here represents a first step towards the generation of fully generic classical force fields of pure and mixed photovoltaic perovskites using genetic algorithms that optimize the required parameters for a ...