Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
DOI: https://doi.org/10.29363/nanoge.matsus.2024.405
Publication date: 18th December 2023
Quantum Dots (QDs) combine inorganic semiconductors scaffolds with organic surface ligands. A key role played by the ligands in these systems is the stabilization of the inorganic region in organic solvents to prevent its dissolution. The suitability of a certain ligand depends on several factors such as magnitude of the QD-ligand binding strength, ligand-ligand packing, and ligand-solvent interactions. In practice, each QD type has its best ligand, however finding such ligand is a tedious work if one considers the labor and material costs involved in the experiments. In this context, computational screening provides an attractive alternative to browse the largely unexplored space of potentially interesting ligands. In this work, we introduce a public database of organic molecules, derived by an advanced filtering of the PUBCHEM database,[1] with the aim of building a subset of surface ligands candidates that are potentially suitable to passivate the surface of any inorganic semiconductor substrate. For each ligand in the database, we additionally provide relevant chemical and physical properties, from the boiling and melting points to more specific properties that account for the interactions with the solvent. These ligand properties are material-independent and can therefore be used as an orientation tool for ligand-capped semiconductor materials research in general.
We acknowledge the HPC-Europa3 for funding the project. We aknowledge the eScience center for the technical support.
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