Jäger, Marc ; Schäfer, Rolf (2024)
Variation of the optical properties with size and composition of small, isolated CdxSey+ clusters.
In: Journal of Computational Chemistry, 2021, 42 (5)
doi: 10.26083/tuprints-00017821
Artikel, Zweitveröffentlichung, Verlagsversion
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Kurzbeschreibung (Abstract)
Global energy minimum structures and optoelectronic properties are presented for isolated CdxSey+ 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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Jäger, Marc ; Schäfer, Rolf |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | Variation of the optical properties with size and composition of small, isolated CdxSey+ clusters |
| Sprache: | Englisch |
| Publikationsjahr: | 12 Februar 2024 |
| Ort: | Darmstadt |
| Publikationsdatum der Erstveröffentlichung: | 2021 |
| Ort der Erstveröffentlichung: | New York |
| Verlag: | Wiley |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Computational Chemistry |
| Jahrgang/Volume einer Zeitschrift: | 42 |
| (Heft-)Nummer: | 5 |
| DOI: | 10.26083/tuprints-00017821 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/17821 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichung DeepGreen |
| Kurzbeschreibung (Abstract): | Global energy minimum structures and optoelectronic properties are presented for isolated CdxSey+ 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. |
| Freie Schlagworte: | CdSe, cluster, density functional theory, DFT, genetic algorithm, global optimization, nanoparticle, optical absorption, optical gap, optoelectronic properties, quantum dot, semiconductor |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-178218 |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 530 Physik 500 Naturwissenschaften und Mathematik > 540 Chemie |
| Fachbereich(e)/-gebiet(e): | 07 Fachbereich Chemie 07 Fachbereich Chemie > Eduard Zintl-Institut 07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Physikalische Chemie |
| Hinterlegungsdatum: | 12 Feb 2024 14:02 |
| Letzte Änderung: | 13 Feb 2024 07:43 |
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| Suche nach Titel in: | TUfind oder in Google |
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- Variation of the optical properties with size and composition of small, isolated CdxSey+ clusters. (deposited 12 Feb 2024 14:02) [Gegenwärtig angezeigt]
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