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Perovskites

Selected applications
Understand mechanisms and processes at the atomic scale.
With advanced capabilities like spin-orbit coupling within TDDFT, AMS enables highly accurate predictions of electronic and optical properties. Delve into band structures, density of states, and explore 2D systems to gain deeper insights into material behavior. Our multi-scale modeling approach combines speed and accuracy, leveraging powerful methods like ReaxFF and GFN-1xTB to tackle large-scale simulations efficiently. Additionally, with ParAMS, you can refine and customize models to perfectly match your unique systems, boosting accuracy for tailored solutions.
- Spin-orbit coupling TDDFT
- Transfer integrals
- Band structures and COOP, (p)DOS, 2D systems with Spin-Orbit Coupling
- Multi-scale modeling with fast methods ReaxFF and Grimme’s GFN-1xTB
- ParAMS – Refit our models to your systems to boost accuracy
Multi-component lead halide perovskites are promising materials for solar cells and light-emitting devices, with doping by cations like cesium, rubidium, potassium, and guanidinium playing a key role in their performance. Researchers from EPFL used advanced solid-state NMR and ADF calculations to reveal that while cesium and guanidinium incorporate into the perovskite lattice, rubidium, potassium, and barium do not, providing critical insights into their local structure and phase behavior in optoelectronic applications.
Solution synthesis is a widely used method for preparing metal-halide perovskites, where controlling perovskite growth from solution is key to achieving high-quality materials. Researchers at the University of Perugia and CNR-SCITEC combined experimental and computational approaches, including UV/Vis spectroscopy and SOC-TDDFT simulations, to reveal how solvents, additives, and precursors influence solvated iodoplumbate complexes, ultimately affecting perovskite growth, morphology, and optoelectronic performance.
Understanding the material properties of metal-halide perovskites is essential for improving solar cell stability and efficiency, but modeling these complex systems is computationally demanding. Researchers from TU/e demonstrated that the GFN1-xTB method offers an efficient and accurate alternative to DFT for simulating structural, energetic, and electronic properties of perovskites, enabling the study of larger systems and longer timescales while identifying areas for further refinement.
Halide perovskites are promising for solar cell technology due to their high efficiency and low production costs, but their commercialization is limited by poor long-term stability and unclear degradation mechanisms. Researchers from TU/e and PSU used ReaxFF reactive molecular dynamics simulations to investigate degradation in CsPbI3, revealing atomistic details of lattice decomposition into PbI2 and providing new insights into perovskite stability.
“What I really like about the Amsterdam Modeling Suite is that the programs were clearly written by chemists for dealing with real chemical problems. A great suite of programs!”
“What I really like about the Amsterdam Modeling Suite is that the programs were clearly written by chemists for dealing with real chemical problems. A great suite of programs!”