A new potential for methylammonium lead iodide

Literature Information

Publication Date 2016-12-08
DOI 10.1039/C6CP05829A
Impact Factor 3.676
Authors

C. M. Handley, C. L. Freeman


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Abstract

We present a new set of interatomic potentials for modelling methylammonium lead iodide. The potential model uses existing potentials for lead iodide and methylammonium, and new functions are fitted to enable these pre-existing potentials to be used together, while still being capable of modelling lead iodide and methylammonium iodide as separate materials. Fitting was performed using a combination of ab initio and experimental reference data. Our simulations are in agreement with experiment and reveal the short and long range ordering of the molecular cations and lead iodide octahedra.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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