Publication date: 17th February 2025
We unravel the atomistic mechanisms that govern the crystallization process of methylammonium lead iodide through the application of microsecond timescale molecular dynamics simulations based on the recently developed MYP2[1] extension of the MYP0[2,3] force-field for hybrid perovskites. The findings indicate that methylammonium iodide (MAI) and lead iodide (PbI2) precursors exhibit a propensity to aggregate into a disordered film, which ultimately undergoes a thermally activated disorder-to-order transformation to achieve crystallization. Notably, the crystal evolution during the annealing process reveals morphological characteristics consistent with the Stranski-Krastanov growth mode. The activation energy of 0.37 eV of the crystal growth may be ascribed to the energy required to dissociate defective Pb-I bonds and facilitate Pb diffusion. We also discuss the mechanisms underlying the spontaneous generation of lead vacancies and cation-cation antisites.
We conclude our talk by discussing perspectives in the study of crystallization by means of physics-based models as well as machine learning force-fields.[4]
A.M acknowledges financial support from ICSC – Centro Nazionale di Ricerca in High Performance Computing, Big Data and Quantum Computing (B93C22000620006), and MUR for projects PRIN 2022 NEWATOMISTS (B53D23004630006) and PRIN PNRR 2022 (B53D23025530001) , funded by European Union – NextGenerationEU
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