Colloidal Quantum Dots (QDs) are nano-sized crystallites notable for their exceptional semiconductive properties, which were recently acknowledged with the Nobel Prize in Chemistry. Their size-dependent bandgap and straightforward solution processability support a broad technological range, including lighting, lasing, photovoltaics, and bio-imaging.
A significant challenge in advancing QDs technology is understanding their surface characteristics, particularly the interaction between the QD surface and passivating organic ligands. This endeavour is complex as it necessitates a comprehensive understanding of the surface that is not easily derived from experimental methods alone.
The project aims to employ both quantum mechanical and classical simulations to decode the fundamental interactions that govern the QD surface. For the first time, we will concurrently investigate interactions between QDs and passivating ligands, as well as ligand-ligand and ligand-solvent interactions.
This study will provide insights into ligand binding free energies, which are essential for determining the stability of QDs in solution—a fundamental prerequisite for their application in technological devices.
Basque Center of Materials, Spain;
Istituto Italiano di Tecnologia, Italy.