Proceedings of Online Meetup - Beyond Lead Halide Perovskites: Syntheses and Applications of Metal Halide Semiconductors (MABP)
Publication date: 23rd April 2020
Colloidal inorganic metal halide perovskite nanocrystals (NCs) are characterized by a large surface-to-volume ratio that renders them extremely sensible to surface processes. Passivating ligands, employed to stabilize NCs in an organic solvent, play thus an important role in influencing their structure and optoelectronic properties.
A leap forward in solving the above issues is to analyze the surface using first principle simulations, such as Density Functional Theory (DFT). Until now some of the major drawbacks of this approach have been: (i) the size of the system that can be handled that in the best cases is restrained to a few hundredths atoms (i.e. a small sized NC surrounded by short ligands), and (ii) the description of static properties with the absence of dynamic effects.
Here, I show the first multiscale modeling of real sized CsPbBr3 NCs (about 9.0 nm) passivated with oleate ligands and immersed in hexane with a simulation box containing a million of atoms. Molecular dynamics simulations, carried out up to the nanoscale timescale, provide crucial insights on the surface dynamics, and the role of the ligands on the structural optoelectronic properties of these materials.
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