A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI 3
Citations Over TimeTop 10% of 2021 papers
Abstract
It is well established that the lack of understanding the crystallization process in a two-step sequential deposition has a direct impact on efficiency, stability, and reproducibility of perovskite solar cells. Here, we try to understand the solid-solid phase transition occurring during the two-step sequential deposition of methylammonium lead iodide and formamidinium lead iodide. Using metadynamics, x-ray diffraction, and Raman spectroscopy, we reveal the microscopic details of this process. We find that the formation of perovskite proceeds through intermediate structures and report polymorphs found for methylammonium lead iodide and formamidinium lead iodide. From simulations, we discover a possible crystallization pathway for the highly efficient metastable α phase of formamidinium lead iodide. Guided by these simulations, we perform experiments that result in the low-temperature crystallization of phase-pure α-formamidinium lead iodide.
Related Papers
- → On the Approximation of Solvent Effects on the Conformation and Dynamics of Cyclosporin A by Stochastic Dynamics Simulation Techniques(1988)87 cited
- → Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential(2020)50 cited
- → Molecular dynamics simulations identify the regions of compromised thermostability in SazCA(2020)20 cited
- → MOLECULAR DYNAMICS SIMULATIONS OF THE STK630921 INTERACTIONS TO INTERLEUKIN-17A(2023)3 cited
- → Accelerating Water Molecular Simulation with RMD(2013)1 cited