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

Ag@ZnS nanoparticles display enhanced photocatalytic efficiency and good photoelectric properties compared to their single-component counterparts in the process of forming a core-shell structure using an Ag cluster as the inner core of a ZnS outer shell. In this study, first-principles calculations were used to investigate the structural, electronic, and optical properties of Ag n @(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 Ag n core atoms are relatively more stable than those with an odd number of core atoms. The second-order differences in the total energies (Δ 2 E) and the core-shell interaction energy E cs indicate that a Ag 12 @(ZnS) 42 nanostructure is the most stable configuration. A significant red shift was found in Ag n @(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. Image 1 • The DFT method was firstly used to investigate Ag@(ZnS) core-shell nanostructure. • The method to construct Ag n @(ZnS) 42 core-shell structure is very novel. • Ag n @(ZnS) 42 has higher visible light absorption efficiency than ZnS structure. [ABSTRACT FROM AUTHOR]