Opportunities and challenges in modelling ligand adsorption on semiconductor nanocrystals.

ABSTRACT: Semiconductor nanocrystals, including their superstructures and hybridized systems, have opened up a new realm to design next-generation functional materials creatively. Their great success and unlimited potential should be largely attributed to surface-adsorbed ligands. However, due to a lack of means to probe and understand their roles in experiments, only a handful of effective ligands have been identified through trial-and-error processes. Alternatively, computational and theoretical methods are ideal for providing physical insights and further guidance. Still, their applications in ligand-coated semiconductor nanocrystals are relatively scarce compared to those of other systems, such as biological chemistry. In this perspective, we first highlight the success of ab initio methods in m

SUBMITTER: Qi X 

PROVIDER: S-EPMC11906833 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature