Proceedings of MATSUS23 & Sustainable Technology Forum València (STECH23) (MATSUS23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.039
Publication date: 22nd December 2022
Colloidal metal halide perovskite nanocrystals (NCs) are regarded as candidates for a variety of applications – spanning from optoelectronics[1,2] to biotechnology[3,4] – on account of their many tunable optoelectronic properties[5–7]. The construction of theoretical models and the investigation of the fundamental atomistic processes influencing their features are paramount for tuning the overall performance of these materials, especially under realistic reaction conditions. An effective tool in the investigation of the dynamical behavior and properties of NC models is provided by classical molecular dynamics (MD) simulations[8–11].
In this presentation, we will gain insight into anion-exchange reactions occurring in CsPbX3 (X = Cl, Br) perovskite structures. This multi-step process is composed a series of intermediate states, each one associated to a potential energy barrier[12]. We employed enhanced sampling methods[13] to overcome the free-energy barriers associated to the individual reaction steps for the Br-to-Cl anion-exchange starting from an oleate-capped CsPbBr3 perovskite NC model. We believe that this investigation will shed light on the mechanisms and kinetic rates of this process and on the nature of its intermediate steps, allowing for an appropriate tuning of the most suitable reaction conditions of the process.
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