Computational Insights into Perovskite Materials: Classical Molecular Dynamics and Ab Initio Approaches

In the last years, Perovskite materials emerged as promising candidates for applications in photovoltaics and photocatalysis due to their exceptional optoelectronic properties, cost-effective synthesis, and structural tunability. However, their long-term stability and interaction with external molecules, such as CO2, remain critical challenges for commercialization. In this study, we integrate classical molecular dynamics (MD) simulations and ab initio calculations to investigate the structural, electronic, and dynamical properties of perovskites. Density functional theory (DFT) is employed to optimize the geometry and compute atomic charge distributions, while MD simulations provide insights into system behavior under varying thermodynamic conditions. We preliminary analyze the role of non-covalent interactions between perovskites and CO2 molecules, utilizing the canonical Lennard-Jones potential model. The obtained results suggest how to achieve a more accurate representation of long-range attraction and short-range repulsion, that leads to the development of refined force fields, enhancing the predictive accuracy of computational models for perovskite-based energy and environmental applications. This study lays the groundwork for future theoretical and experimental advancements aimed at optimizing perovskite materials for sustainable energy conversion and CO2 reduction technologies.