Communications Chemistry, Journal Year: 2025, Volume and Issue: 8(1)

Published: March 13, 2025

Semiconductor nanocrystals, including their superstructures and hybridized systems, have opened up a new realm to design next-generation functional materials creatively. Their great success unlimited potential should be largely attributed surface-adsorbed ligands. However, due lack of means probe understand roles in experiments, only handful effective ligands been identified through trial-and-error processes. Alternatively, computational theoretical methods are ideal for providing physical insights further guidance. Still, applications ligand-coated semiconductor nanocrystals relatively scarce compared those other such as biological chemistry. In this perspective, we first highlight the ab initio modeling ligand adsorption. Then, discuss opportunities molecular dynamics theory accommodating complex colloidal nature, where unfold challenges therein. Finally, emphasize need high-quality force fields resolve these look forward simulation-guided inverse design. Surface-adsorbed paramount applicability but experimental investigation is challenging. Here, authors successes dedicated modeling, advancing nanocrystalline materials.

Language: Английский