Theoretical investigation of Agn@(ZnS)42(n=6-16) using first principles: Structural, electronic and optical properties
| Autor: | Panpan Gao, Han-Yue Zhao, Xiao-Xu Wang, Yanjing Su, Jin-Rong Huo, Ping Qian, Nan-Xian Chen, Lu Li, Qing Liu |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Nanocomposite
Materials science Nanostructure Absorption spectroscopy Inner core Nanoparticle 02 engineering and technology Interaction energy Photoelectric effect 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences Cluster (physics) lcsh:TA401-492 General Materials Science lcsh:Materials of engineering and construction. Mechanics of materials 0210 nano-technology |
| Zdroj: | Progress in Natural Science: Materials International, Vol 29, Iss 5, Pp 525-532 (2019) |
| ISSN: | 1002-0071 |
| Popis: | 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 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. Keywords: Core-shell structure, DFT, Optical properties, Red shift phenomenon, Electronic structure |
| Databáze: | OpenAIRE |
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