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In the ongoing intense quest to increase the photoconversion efficiencies oflead halide perovskites, it has become evident that optimizing the morphologyof the material is essential to achieve high peformance. Despite the fact thatnucleation plays a key role in controlling the crystal morphology, very littleis known about the nucleation and crystal growth processes. Here, we performmetadynamics simulations of nucleation of methylammonium lead triiodide (MAPI)in order to unravel the atomistic details of perovskite crystallization from a$\gamma$-butyrolactone solution. The metadynamics trajectories show that thenucleation process takes place in several stages. Initially, dense amorphousclusters mainly consisting of lead and iodide appear from the homogeneoussolution. These clusters evolve into lead iodide (PbI$_{2}$) like structures.Subsequently, methylammonium (MA$^{+}$) ions diffuse into this PbI$_{2}$-likeaggregates triggering the transformation into a perovskite crystal through asolid-solid transformation. Demonstrating the crucial role of the monovalentcations in crystallization, our simulations provide key insights into theevolution of the perovskite microstructure which is essential to makehigh-quality perovskite based solar cells and optoelectronics.

Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution