Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO24)
Publication date: 25th April 2024
Hybrid lead halide perovskite have attracted great interest from the scientific community because of their extraordinary optoelectronic properties. One of the main research goals is to optimize the synthesis of these materials in order to improve reliability and performances of the devices.
Hybrid pervoskites are typically synthesized by low cost chemical synthesis from solution. However, there is an increasing interest in thermal evaporation techniques in vacuum for a better material engineering and production upscaling[1].
Classical force-fields are playing an important role in the atomistic modeling of hybrid perovskites. In particular, the MYP0[2] force field is able to reproduce several material properties that are strongly linked to the complex ionic dynamics at finite temperatures. We have recently shown that by a suitable upgrade of the model (MYP2) it is possible to simulate the crystal formation of methylammonium lead iodide from precursors on surfaces.
In this work, we study the crystal growth of MAPI hybrid perovskites by means of large scale molecular dynamics (MD) simulations performed at Cineca HPC Leonardo supercomputers.
We start from disordered PbI2 and MAI precursors on 001 crystalline MAPI surfaces and we analyze the microstructure evolution during microsecond long thermal annealing at different temperatures.
By analyzing the atomistic trajectories we get physical insight on the kinetics and mechanisms of crystallization. We are able to estimate the activation energy of crystal growth and provide a microscopic interpretation of the results.
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