DOI: https://doi.org/10.29363/nanoge.incnc.2021.046
Publication date: 8th June 2021
Colloidal semiconductor nanocrystals (NCs) are characterized by a large surface-to-volume ratio that renders them extremely sensitive to surface processes. Passivating ligands, employed to stabilize NCs in organic solvents, play a pivotal role in influencing the structure and the optoelectronic properties of these materials. Despite major progresses attained in the last years to model the surface of NCs, there are still several key questions to be answered on the nature of the NC-ligand interactions.
Recently, our group has been developing a set of programs interfaced with available computational chemistry software packages that allow to simulate atomistically the thermodynamic controlling factors in the NC surface chemistry by including explicit solvent molecules, ligands, and NC sizes that match the experiments.
To fully take advantage of the power of these computational tools, we decided to embed the thermodynamics behind the dissolution/precipitation of nanocrystal–ligand complexes in organic solvents and the crucial process of binding/detachment of ligands at the NC surface into a unique chemical framework [1]. We show that formalizing this mechanism with a computational bird’s eye view helps in deducing the critical factors that govern the stabilization of colloidal dispersions of NCs in organic solvents as well as the definition of those key parameters that need to be calculated to manipulate surface ligands. This approach has the ultimate goal of engineering surface ligands in silico, anticipating and driving the experiments in the lab.
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