Proceedings of nanoGe Fall Meeting 2021 (NFM21)
Publication date: 23rd September 2021
CsPbBr3 nanocrystals suffer from instabilities caused by the dynamic and labile nature of both the inorganic core and the organic-inorganic interface. Surface ligand engineering therefore remains an imminent research topic. In this study, classical molecular dynamics simulations are used to gain insights into the inherent binding properties of three different alkylammonium ligands – primary dodecylammonium (DA), secondary didodecylammonium (DDA) and quaternary dimethyldidodecylammonium (DMDDA). Our simulations uncover three main factors that govern effective ligand–substrate interactions: (i) the ability of the head-group to penetrate into the binding pocket, (ii) the strength of head-group's interactions with the polar solvent, and (iii) higher barrier for ligand adsorption/desorption in the case of multiple alkyl chains. The interplay between these factors causes the following order of the binding free energies: DDA < DA ≈ DMDDA, while surface capping with DDA and DMDDA ligands is additionally stabilized by the kinetic barrier. These findings are in agreement with experimental observations, wherein DDA is found to loosely bind to the CsPbBr3 surface, while DMDDA capping is more stable than capping with primary oleylammonium ligand. The presented mechanistic understanding of the ligand-nanocrystal interactions can be used to design new cationic ligands that make perovskite nanocrystal surfaces more robust.
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