| 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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Tao, Shuxia
Eindhoven University of Technology
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (35/35 displayed)
- 2024Probing the Reactivity of ZnO with Perovskite Precursorscitations
- 2024Temperature-Dependent Chirality in Halide Perovskitescitations
- 2023Unraveling the Broadband Emission in Mixed Tin-Lead Layered Perovskitescitations
- 2023Unraveling the Broadband Emission in Mixed Tin-Lead Layered Perovskitescitations
- 2023In Situ IR SpectroscopyStudies of AtomicLayer-Deposited SnO2 on Formamidinium-Based Lead Halide Perovskitecitations
- 2023In Situ IR SpectroscopyStudies of AtomicLayer-Deposited SnO2 on Formamidinium-Based Lead Halide Perovskitecitations
- 2023The role of sulfur in sulfur-doped copper(I) iodide p-type transparent conductorscitations
- 2023Calculating the Circular Dichroism of Chiral Halide Perovskites:A Tight-Binding Approachcitations
- 2023Effect of the Precursor Chemistry on the Crystallization of Triple Cation Mixed Halide Perovskitescitations
- 2023Calculating the Circular Dichroism of Chiral Halide Perovskitescitations
- 2022Decomposition of Organic Perovskite Precursors on MoO 3 :Role of Halogen and Surface Defectscitations
- 2022Decomposition of Organic Perovskite Precursors on MoO3citations
- 2022What Happens at Surfaces and Grain Boundaries of Halide Perovskites:Insights from Reactive Molecular Dynamics Simulations of CsPbI 3citations
- 2022Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principlescitations
- 2022What Happens at Surfaces and Grain Boundaries of Halide Perovskitescitations
- 2021Efficient Computation of Structural and Electronic Properties of Halide Perovskites Using Density Functional Tight Bindingcitations
- 2021Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3citations
- 2021Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaicscitations
- 2021Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3:A Reactive Force Field Molecular Dynamics Studycitations
- 2021Efficient Computation of Structural and Electronic Properties of Halide Perovskites Using Density Functional Tight Binding:GFN1-xTB Methodcitations
- 2020Dopant site in indium-doped SrTiO3 photocatalystscitations
- 2020Dopant site in indium-doped SrTiO 3 photocatalystscitations
- 2020Efficient modelling of ion structure and dynamics in inorganic metal halide perovskitescitations
- 2019Absolute energy level positions in tin- and lead-based halide perovskitescitations
- 2019Efficient intraband hot carrier relaxation in Sn and Pb perovskite semiconductors mediated by strong electron-phonon couplingcitations
- 2018Efficient intraband hot carrier relaxation in the Perovskite semiconductor Cs1- xRbxSnI3 mediated by strong electron-phonon couplingcitations
- 2018Partially replacing Pb2+ by Mn2+ in hybrid metal halide perovskitescitations
- 2018Partially replacing Pb 2+ by Mn 2+ in hybrid metal halide perovskites:Structural and electronic propertiescitations
- 2018Cs1−xRbxSnI3 light harvesting semiconductors for perovskite photovoltaicscitations
- 2018Probing the occupied and unoccupied density of states of hybrid Perovskites
- 2018Cs 1-: X Rb x SnI 3 light harvesting semiconductors for perovskite photovoltaicscitations
- 2014Electron emission processes in photocathodes and dynodescitations
- 2011DFT studies of hydrogen storage properties of Mg0.75Ti0.25citations
- 2010Analysis of deformation twins and the partially dehydrogenated microstructure in nanocrystalline magnesium hydride (MgH2) powdercitations
- 2008Cubic MgH2 stabilized by alloying with transition metals : a density functional theory studycitations
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 ...