This work extends atomistic nanostructure modeling toward heavy-metal-free or industrially relevant core/shell nanocrystal systems. It emphasizes how composition, surface termination, and strain shape their optical response.
Keywords: ZnCuInS/ZnS nanocrystals
Main result: subtle changes in stoichiometry, interface structure, and strain can strongly modify the spectra of core/shell nanocrystals. Realistic atomistic treatment is therefore essential for predictive design.