Theoretical investigation of Agn@(ZnS)42(n=6-16) using first principles: Structural, electronic and optical properties

In this study, first-principles calculations were used to investigate the structural, electronic, and optical properties of Agn@(ZnS)42 (n = 6-16) core-shell nanocomposites. The calculated results show significant even-odd oscillations in the structural stability, that is, Ag@ZnS nanostructures with an even number of Agn core atoms are relatively more stable than those with an odd number of core atoms. The second-order differences in the total energies (Δ2E) and the core-shell interaction energy Ecs indicate that a Ag12@(ZnS)42 nanostructure is the most stable configuration. A significant red shift was found in Agn@(ZnS)42 nanoparticles in the absorption spectrum compared with a (ZnS)48 nanostructure, which is likely attributed to the strong electron interactions between the Ag core and the ZnS shell.Graphical abstract
Source: Progress in Natural Science: Materials International - Category: Materials Science Source Type: research