Variation of the optical properties with size and composition of small, isolated Cdx Sey + clusters
© 2020 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 42(2021), 5 vom: 15. Feb., Seite 303-309 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2021
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article CdSe DFT cluster density functional theory genetic algorithm global optimization nanoparticle optical absorption optical gap mehr... |
| Zusammenfassung: | © 2020 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. Global energy minimum structures and optoelectronic properties are presented for isolated Cdx Sey + clusters with x + y ≤ 26. The compositional- and size-dependent variation of optical, electronic and geometric properties is systematically studied within the framework of ground state and time-dependent density functional theory. The applied methods are justified by benchmarks with experimental data. It is shown that the optical gap can be tuned by more than 2 eV by only changing the composition for a fixed number of atoms. The stoichiometric species reveal an unexpected size-dependent behavior in comparison to larger colloidal CdSe quantum dots, that is, a redshift of the optical gap was observed with decreasing cluster size in contrast to predictions by quantum-size effects. This unexpected result is discussed in detail taking the positive charge of the clusters into account |
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| Beschreibung: | Date Revised 22.02.2021 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26456 |